5-Carboxy-3-amino-1,2,4-triazole
Basic information
- CAS
3641-13-2- Standard SMILES
Nc1n[nH]c(C(=O)O)n1- InChIKey
MVRGLMCHDCMPKD-UHFFFAOYSA-N- Molecular formula
- C3H4N4O2
- Average molar mass
- 128.09 g/mol
- Monoisotopic mass
- 128.03342538
Names & identifiers
- Preferred name
- 5-Carboxy-3-amino-1,2,4-triazole
- IUPAC
- 3-amino-1H-1,2,4-triazole-5-carboxylic acid
- English name
- 3-Amino-1,2,4-triazole-5-carboxylic acid
- Molecular formula
- C3H4N4O2
- Molecular weight
- 128.09
Names & synonyms
3641-13-23-Amino-1,2,4-triazole-5-carboxylic acid5-Amino-1H-1,2,4-triazole-3-carboxylic acid3-Amino-1H-1,2,4-triazole-5-carboxylic acid1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-5-AMINO-1,2,4-TRIAZOLE-3-CARBOXYLIC ACIDs-Triazole-3-carboxylic acid, 5-amino-N0Z8Y9VGO05-Carboxy-3-amino-1,2,4-triazole5-amino-2H-1,2,4-triazole-3-carboxylic acidNSC 513580EINECS 222-868-1
Show more names
3-AMino-1H-1Ribavirin Impurity 23Ribavirin Impurity 17Asciminib Impurity 204-triazole-5-carboxylic acid5-Carboxy-2-amino-1,3,4-triazole3-Amino-5-carboxy-1H-1,2,4-triazole3-Amino-1,2,4-triazole-5-carboxylic5-Amino-s-triazole-3-carboxylic acid
2-amino-5-carboxy-1,3,4-triazoleNSC 164710NSC-164710NSC-5135803-AMINO-5-CARBOXY-1,2,4-TRIAZOLEDTXSID90631105-AMINO-(1,3,4)TRIAZOLE-2-CARBOXYLIC ACID3-AMINO-1H-1,2,4-TRIZOLE-5-CARBOXYLIC ACID
Database identifiers
- CAS
3641-13-2- PubChem CID
- 77200
- DTXSID
DTXSID9063110- UNII
- N0Z8Y9VGO0
- EC Number
- 222-868-1
- Nikkaji
- J39.083F
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 178 · 178-182°C
- Boiling point
- 562.4 · 562.4±33.0 °C(Predicted)
- Density
- 1.856 · 1.856±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Aqueous Base (Soluble), DMSO (Soluble, Heated)
- form
- powder to crystal
- pka
- 11.74 · 11.74±0.40(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
- InChIKey
- MVRGLMCHDCMPKD-UHFFFAOYSA-N
- SMILES
- N1C(N)=NC(C(O)=O)=N1
- CAS DataBase Reference
- 3641 · 3641-13-2(CAS DataBase Reference)
- FDA UNII
- 0 Z8Y9VGO0 · N0Z8Y9VGO0
- EPA Substance Registry System
- 1 H-1,2,4-Triazole-3-carboxylic · 1H-1,2,4-Triazole-3-carboxylic acid, 5-amino- (3641-13-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2933998090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-: ACTIVE
Applications
Uses3-Amino-1,2,4-triazole-5-carboxylic acid is a building block used in the synthesis of purine nucleotide analogs by a promiscuous hypoxanthine phosphoribosyltransferase.
Uses5-Amino-4H-1,2,4-triazole-3-carboxylic Acid is a building block used in the synthesis of purine nucleotide analogs by a promiscuous hypoxanthine phosphoribosyltransferase.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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