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

• ChemBase ID: 283930
• Molecular Formular: C6H13ClN4
• Molecular Mass: 176.64722
• Monoisotopic Mass: 176.08287412
• SMILES: n1(cnnc1)CCCCN.Cl
• Canonical SMILES: NCCCCn1cnnc1.Cl
• InChI: InChI=1S/C6H12N4.ClH/c7-3-1-2-4-10-5-8-9-6-10;/h5-6H,1-4,7H2;1H
• InChIKey: VXTUJZAPGPPDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502023
• PubChem SID: 180669461
• PubChem CID: 54595797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1258907
• LogD (pH = 7.4): -3.70478
• Log P: -1.1016612
• Molar Refractivity: 41.5855 cm^3
• Polarizability: 15.078713 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -1.381

Product Information

• Purity: 95%