1-(propan-2-yl)-1H-1,2,3-triazol-4-amine

• ChemBase ID: 307620
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1n(cc(n1)N)C(C)C
• Canonical SMILES: CC(n1nnc(c1)N)C
• InChI: InChI=1S/C5H10N4/c1-4(2)9-3-5(6)7-8-9/h3-4H,6H2,1-2H3
• InChIKey: LNTHUBFWDIZBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959237-92-4
• MDL Number: MFCD09864367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55914426
• LogD (pH = 7.4): 0.55914456
• Log P: 0.5591446
• Molar Refractivity: 47.4997 cm^3
• Polarizability: 12.867386 Å^3
• Polar Surface Area: 56.73 Å^2