[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 34473
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n1(ncnc1)c1ccccc1CN.Cl
• Canonical SMILES: NCc1ccccc1n1cncn1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-5-8-3-1-2-4-9(8)13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H
• InChIKey: PDVACKLOQCRJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(1,2,4-triazol-1-yl)phenyl]methanamine hydrochloride
• Synonyms: 1-[2-(1H-1,2,4-Triazol-1-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12027080
• PubChem SID: 160997780
• PubChem CID: 21069778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5009212
• LogD (pH = 7.4): -1.6640692
• Log P: 0.49831313
• Molar Refractivity: 52.0672 cm^3
• Polarizability: 19.893667 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false