1-(propan-2-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 307619
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: c1(n(ncn1)C(C)C)N
• Canonical SMILES: CC(n1ncnc1N)C
• InChI: InChI=1S/C5H10N4/c1-4(2)9-5(6)7-3-8-9/h3-4H,1-2H3,(H2,6,7,8)
• InChIKey: IBNNFEVLLHJPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-isopropyl-1,2,4-triazol-3-amine
• Synonyms: 1-isopropyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 870992-11-3
• MDL Number: MFCD08060054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29724124
• LogD (pH = 7.4): 0.3426802
• Log P: 0.34329325
• Molar Refractivity: 47.4766 cm^3
• Polarizability: 12.854757 Å^3
• Polar Surface Area: 56.73 Å^2