Basic information
- CAS
1455-77-2- Standard SMILES
Nc1n[nH]c(N)n1- InChIKey
PKWIYNIDEDLDCJ-UHFFFAOYSA-N- Molecular formula
- C2H5N5
- Average molar mass
- 99.1 g/mol
- Monoisotopic mass
- 99.05449516
Overview
Guanazole appears as colorless crystals. (NTP, 1992)
Names & identifiers
- Preferred name
- 3,5-Diamino-1,2,4-triazole
- IUPAC
- 1H-1,2,4-triazole-3,5-diamine
- English name
- 1H-1,2,4-Triazole-3,5-diamine
- Molecular formula
- C2H5N5
- Molecular weight
- 99.09
Names & synonyms
Show more names
Database identifiers
- CAS
1455-77-2- PubChem CID
- 15078
- DTXSID
DTXSID0025367- ChEMBL
CHEMBL56973- ChEBI
CHEBI:75425- UNII
- I01TWM5267
- EC Number
- 215-937-2
- Nikkaji
- J13.125C
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 63.1
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 202 · 202-205 °C (lit.)
- Boiling point
- 473.7 · 473.7±28.0 °C(Predicted)
- Density
- 1.686 · 1.686±0.06 g/cm3(Predicted)
- refractive index
- 1.733 · 1.7330 (estimate)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- 2 O: · H2O: clear to hazy
- form
- powder
- pka
- 12.1 · 12.10±0.40(Predicted)
- color
- white
- Water Solubility
- Soluble in water.
- BRN
- 112467 · 112467
- Stability
- Stability Air sensitive. Reacts with acids and oxidizing agents.
- InChI
- 1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
- InChIKey
- PKWIYNIDEDLDCJ-UHFFFAOYSA-N
- SMILES
- Nc1n[nH]c(N)n1
- CAS DataBase Reference
- 1455 · 1455-77-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 TWM5267 · I01TWM5267
- NCI Drug Dictionary
- guanazole
- NIST Chemistry Reference
- 3 · 3,5-Diamino-1,2,4-triazole(1455-77-2)
- EPA Substance Registry System
- Guanazole (1455-77-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 361 fd-H373-H411 · H361fd-H373-H411
- Precautionary statements
- 202 · P202-P260-P273-P280-P308+P313-P391
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi,C
- Risk Statements
- 22 · 22-34
- Safety Statements
- 36 · 36/37-45-36/37/39-27-26
- WGK Germany
- 3 · 3
- RTECS
- 4535000 · XZ4535000
- TSCA
- TSCA listed
- HS Code
- 29339990 · 29339990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Repr · Aquatic Chronic 2Repr. 2STOT RE 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 31% (53 of 171) of reports.
Warning
H302+H312+H332 (16.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 12-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24231
1H-1,2,4-Triazole-3,5-diamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
The triazoles, of which GUANAZOLE is a member, are a group of highly explosive materials that are sensitive to heat, friction, and impact. Sensitivity varies with the type of substitution to the triazole ring. The amine substituted derivatives, guanazole, tend not to be explosion sensitive. Metal chelated and halogen substitution of the triazol ring make for a particularly heat sensitive material. Azido and nitro derivatives have been employed as high explosives. No matter the derivative these materials should be treated as explosives. GUANAZOLE forms salts readily with acids. (NTP, 1992)
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XZ4535000
- hs_code
- 29339990
- risk_code
- 22-34
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- hazard_code
- Xn,Xi,C
- safety_code
- 36/37-45-36/37/39-27-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H361fd-H373-H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2Repr. 2STOT RE 2
- Precautionary statements
- P202-P260-P273-P280-P308+P313-P391
Chemistry & industry
Pharmacology
Uses & manufacturing
Applications
Uses3,5-Diamino-1,2,4-triazole is used as an inhibitor of DNA synthesis. It also serves as an antitumor agents in the treatment of epigenetically-based diseases. It acts as a corrosion inhibitor for copper.
General DescriptionColorless crystals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: An aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups.
Related reactions
Compound notes
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