methyl 3-amino-1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 68457
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1nc([nH]c1N)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc([nH]1)N
• InChI: InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)
• InChIKey: OSZNPKRMPBUQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-1H-1,2,4-triazole-5-carboxylate; methyl 5-amino-4H-1,2,4-triazole-3-carboxylate; methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-2H-1,2,4-triazole-3-carboxylate; methyl 5-amino-4H-1,2,4-triazole-3-carboxylate; methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
• Synonyms: Methyl 5-amino-4H-[1,2,4]triazole-3-carboxylate; methyl 5-amino-1H-1,2,4-triazole-3-carboxylate; 5-Amino-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester; 5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester; 5-氨基-1H-1,2,4-三氮唑-3-羧酸甲酯

Database IDs

• CAS Number: 3641-14-3
• EC Number: 222-869-7
• MDL Number: MFCD00297193; MFCD14525472
• PubChem SID: 24880688; 162034188
• PubChem CID: 77201

CALCULATED PROPERTIES

• Acid pKa: 7.1326456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11133691
• LogD (pH = 7.4): -0.53440446
• Log P: -0.10147096
• Molar Refractivity: 34.7794 cm^3
• Polarizability: 12.020895 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C; 218-222 °C(lit.)
• Hydrophobicity(logP): -0.81

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C4H6N4O2

DETAILS

Sigma Aldrich - 573787

Packaging
1 g in glass bottle