(5-amino-1H-1,2,4-triazol-3-yl)methanol

HCID 222697

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 27277-03-8
Standard SMILES: Nc1n[nH]c(CO)n1
InChIKey: WQWSMVWRGAFPJX-UHFFFAOYSA-N
Molecular formula: C3H6N4O
Average molar mass: 114.11 g/mol
Monoisotopic mass: 114.05416083

Names & identifiers

Preferred name: (5-amino-1H-1,2,4-triazol-3-yl)methanol
IUPAC: (3-amino-1H-1,2,4-triazol-5-yl)methanol
English name: (5-Amino-1H-[1,2,4]triazol-3-yl)-methanol
Molecular formula: C3H6N4O
Molecular weight: 114.11

Names & synonyms

(5-amino-1H-1,2,4-triazol-3-yl)methanolRefChem:403776803-426-227277-03-8(5-Amino-1H-[1,2,4]triazol-3-yl)-methanol(3-amino-1H-1,2,4-triazol-5-yl)methanolMFCD029331805-amino-1H-1,2,4-Triazole-3-methanol(5-amino-4H-1,2,4-triazol-3-yl)methanolF3412-0009(5-amino-1H-1,2,4-triazol-3-yl)methan-1-ol1h-1,2,4-triazole-3-methanol, 5-amino-

Show more names

SKL3943-aMino-5-hydroxyMethyl-s-triazole3-aMino-5-hydroxyMethyl-1,2,4-triazole(3-amino-3H-1,2,4-triazol-5-yl)methanol

NSC513582SCHEMBL1464442SCHEMBL1930807SCHEMBL2868195SCHEMBL2868201CHEMBL3546138DTXSID50950001SMSSF-0113500

Database identifiers

CAS: 27277-03-8、63870-39-3
PubChem CID: 222697
DTXSID: DTXSID50950001
ChEMBL: CHEMBL3546138
EC Number: 803-426-2
Nikkaji: J39.077A

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 87.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 77

Physicochemical properties

Boiling point: 461.3 · 461.3±47.0 °C(Predicted)
Density: 1.623 · 1.623±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 11.14 · 11.14±0.40(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362