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

• ChemBase ID: 238780
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1)CCCN)C
• Canonical SMILES: Cn1cnnc1CCCN
• InChI: InChI=1S/C6H12N4/c1-10-5-8-9-6(10)3-2-4-7/h5H,2-4,7H2,1H3
• InChIKey: HKIVZMPMDHNWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16850751
• PubChem SID: 164294690
• PubChem CID: 62694254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1782475
• LogD (pH = 7.4): -3.652665
• Log P: -1.157391
• Molar Refractivity: 41.3805 cm^3
• Polarizability: 15.002345 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.641

Product Information

• Purity: 95%