(1-methyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride

• ChemBase ID: 245854
• Molecular Formular: C4H9ClN4
• Molecular Mass: 148.59406
• Monoisotopic Mass: 148.05157399
• SMILES: n1c(nn(c1)C)CN.Cl
• Canonical SMILES: NCc1ncn(n1)C.Cl
• InChI: InChI=1S/C4H8N4.ClH/c1-8-3-6-4(2-5)7-8;/h3H,2,5H2,1H3;1H
• InChIKey: PCAPKYZAZDKQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methyl-1,2,4-triazol-3-yl)methanamine hydrochloride
• Synonyms: (1-methyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144165
• PubChem SID: 164301764
• PubChem CID: 18314526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8352106
• LogD (pH = 7.4): -1.1728026
• Log P: -0.7542001
• Molar Refractivity: 42.1196 cm^3
• Polarizability: 11.399218 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.791

Product Information

• Purity: 95%