1-propyl-1H-1,2,4-triazol-3-amine

• ChemBase ID: 18030
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c(nn(c1)CCC)N
• Canonical SMILES: CCCn1cnc(n1)N
• InChI: InChI=1S/C5H10N4/c1-2-3-9-4-7-5(6)8-9/h4H,2-3H2,1H3,(H2,6,8)
• InChIKey: RWJOWQPWDQMLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-propyl-1,2,4-triazol-3-amine
• Synonyms: 1-Propyl-1H-[1,2,4]triazol-3-ylamine; 1-propyl-1H-1,2,4-triazol-3-amine; 1-Propyl-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 58661-95-3
• MDL Number: MFCD07801138
• PubChem SID: 160981337
• PubChem CID: 143566

CALCULATED PROPERTIES

• Acid pKa: 15.381577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44353524
• LogD (pH = 7.4): 0.4437736
• Log P: 0.44377664
• Molar Refractivity: 48.0545 cm^3
• Polarizability: 12.854228 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H10N4

DETAILS

Sigma Aldrich - CBR00376

Other Notes
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Legal Information
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