4-(1H-1,2,4-triazol-1-yl)butan-2-amine

• ChemBase ID: 235169
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1cnn(c1)CCC(N)C
• Canonical SMILES: CC(CCn1cncn1)N
• InChI: InChI=1S/C6H12N4/c1-6(7)2-3-10-5-8-4-9-10/h4-6H,2-3,7H2,1H3
• InChIKey: ODGGHRYHUQOMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11188799
• PubChem SID: 164291079
• PubChem CID: 43118947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6348982
• LogD (pH = 7.4): -3.384989
• Log P: -0.6058628
• Molar Refractivity: 51.3695 cm^3
• Polarizability: 15.070035 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.778

Product Information

• Purity: 95%