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

• ChemBase ID: 91417
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: n1(CCCCN)cncn1.Cl.Cl
• Canonical SMILES: NCCCCn1cncn1.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c7-3-1-2-4-10-6-8-5-9-10;;/h5-6H,1-4,7H2;2*1H
• InChIKey: SHYRVOLTJNZLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-yl)butan-1-amine dihydrochloride
• IUPAC Traditional name: 4-(1,2,4-triazol-1-yl)butan-1-amine dihydrochloride
• Synonyms: 1-(4-Aminobut-1-yl)-1H-1,2,4-triazole dihydrochloride; 4-(1H-1,2,4-Triazol-1-yl)butylamine dihydrochloride

Database IDs

• MDL Number: MFCD07366479
• PubChem SID: 162078116
• PubChem CID: 20266537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5292716
• LogD (pH = 7.4): -3.1081746
• Log P: -0.50507516
• Molar Refractivity: 51.5953 cm^3
• Polarizability: 15.070037 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant