N-(5-amino-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 277550
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: [nH]1c(NC(=O)CC)nnc1N
• Canonical SMILES: CCC(=O)Nc1nnc([nH]1)N
• InChI: InChI=1S/C5H9N5O/c1-2-3(11)7-5-8-4(6)9-10-5/h2H2,1H3,(H4,6,7,8,9,10,11)
• InChIKey: FHAHVVGYLTXXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-(5-amino-4H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-(5-amino-4H-1,2,4-triazol-3-yl)propanamide

Database IDs

• MDL Number: MFCD19686464
• PubChem SID: 164333460
• PubChem CID: 54594664

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.6382194
• Log P: -0.6278556
• Molar Refractivity: 42.3659 cm^3
• Polarizability: 14.243957 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.963828
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6284218

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.874

Product Information

• Purity: 95%