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

• ChemBase ID: 151114
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: COC(=O)c1nc[nH]n1
• Canonical SMILES: COC(=O)c1n[nH]cn1
• InChI: InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
• InChIKey: QMPFMODFBNEYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 1H-1,2,4-triazole-3-carboxylate
• Synonyms: Methyl-1H-1,2,4-triazole-3-carboxylate; 1,2,4-Triazole-3-carboxylic acid methyl ester; Methyl 1,2,4-triazole-3-carboxylate; methyl 1H-1,2,4-triazole-3-carboxylate; 1H-1,2,4-三唑-3-羧酸甲酯; 1,2,4-三唑-3-羧酸甲酯

Database IDs

• CAS Number: 4928-88-5
• MDL Number: MFCD00078269; MFCD00135989
• PubChem SID: 162245272; 24877742
• PubChem CID: 2735089

CALCULATED PROPERTIES

• Acid pKa: 7.50779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.042605944
• LogD (pH = 7.4): -0.2826815
• Log P: -0.0384393
• Molar Refractivity: 30.6057 cm^3
• Polarizability: 10.850059 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C; 196-199 °C(lit.)
• Hydrophobicity(logP): -0.946

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C4H5N3O2

DETAILS

Sigma Aldrich - 530352

Packaging
25 g in glass bottle