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

• ChemBase ID: 144182
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: Cc1nc(nn1C(C)C)N
• Canonical SMILES: CC(n1nc(nc1C)N)C
• InChI: InChI=1S/C6H12N4/c1-4(2)10-5(3)8-6(7)9-10/h4H,1-3H3,(H2,7,9)
• InChIKey: UVRLGILFHWSWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938459-10-0
• MDL Number: MFCD09055360
• PubChem SID: 162238399
• PubChem CID: 28064235

CALCULATED PROPERTIES

• Acid pKa: 15.617003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45978135
• LogD (pH = 7.4): 0.46087998
• Log P: 0.46089402
• Molar Refractivity: 52.39 cm^3
• Polarizability: 14.609542 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12N4

DETAILS

Sigma Aldrich - CBR00405

Other Notes
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Legal Information
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