1H-1,2,4-triazole-1-carboximidamide

• ChemBase ID: 1813
• Molecular Formular: C3H5N5
• Molecular Mass: 111.1053
• Monoisotopic Mass: 111.05449519
• SMILES: NC(=N)n1cncn1
• Canonical SMILES: NC(=N)n1cncn1
• InChI: InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)
• InChIKey: CDIOIIJXUJXYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-1-carboximidamide
• IUPAC Traditional name: 1,2,4-triazole-1-carboximidamide
• Synonyms: 1,2,4-Triazole-Carboxamidine

Database IDs

• PubChem SID: 46504690; 160965269
• PubChem CID: 445106; 3387240

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6707034
• LogD (pH = 7.4): -2.7821257
• Log P: -1.2954648
• Molar Refractivity: 50.0755 cm^3
• Polarizability: 10.038326 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.3
• LOG S: -1.04
• Solubility (Water): 1.35e+01 g/l

DETAILS

DrugBank - DB02048

Drug information: experimental