1-methyl-1H-1,2,4-triazol-3-amine hydrochloride

• ChemBase ID: 144184
• Molecular Formular: C3H7ClN4
• Molecular Mass: 134.56748
• Monoisotopic Mass: 134.03592392
• SMILES: Cn1cnc(n1)N.Cl
• Canonical SMILES: Cn1cnc(n1)N.Cl
• InChI: InChI=1S/C3H6N4.ClH/c1-7-2-5-3(4)6-7;/h2H,1H3,(H2,4,6);1H
• InChIKey: PSHNLOQTZVNZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,4-triazol-3-amine hydrochloride
• IUPAC Traditional name: 1-methyl-1,2,4-triazol-3-amine hydrochloride
• Synonyms: 1-Methyl-1H-1,2,4-triazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD07781115
• PubChem SID: 162238401
• PubChem CID: 45075172

CALCULATED PROPERTIES

• Acid pKa: 15.393488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4358126
• LogD (pH = 7.4): -0.43555698
• Log P: -0.4355537
• Molar Refractivity: 38.7819 cm^3
• Polarizability: 9.204008 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C3H7ClN4

DETAILS

Sigma Aldrich - CBR00751

Other Notes
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Legal Information
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