(4-propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase ID: 143940
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: CCCn1cnnc1CN.Cl.Cl
• Canonical SMILES: CCCn1cnnc1CN.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-2-3-10-5-8-9-6(10)4-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: SQABGOMYGSQPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-propyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• Synonyms: 1-(4-Propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD13186121
• PubChem SID: 162238157
• PubChem CID: 53398799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1249168
• LogD (pH = 7.4): -1.4314952
• Log P: -0.80373454
• Molar Refractivity: 41.1987 cm^3
• Polarizability: 15.076591 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H14Cl2N4

DETAILS

Sigma Aldrich - CBR00643

Other Notes
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Legal Information
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