[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 309941
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1)CN)C(C)C
• Canonical SMILES: NCc1nncn1C(C)C
• InChI: InChI=1S/C6H12N4/c1-5(2)10-4-8-9-6(10)3-7/h4-5H,3,7H2,1-2H3
• InChIKey: OWZRZTYYKXCIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: (4-isopropyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD16851101

CALCULATED PROPERTIES

• Molar Refractivity: 41.0935 cm^3
• Polarizability: 15.076412 Å^3
• Polar Surface Area: 56.73 Å^2
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2290213
• LogD (pH = 7.4): -1.5356973
• Log P: -0.9096819