N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 720077
• Molecular Formular: C10H14N6OS
• Molecular Mass: 266.32276
• Monoisotopic Mass: 266.0949801
• SMILES: n1c([nH]nc1CNC(=O)CCc1c(ncs1)C)N
• Canonical SMILES: O=C(CCc1scnc1C)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C10H14N6OS/c1-6-7(18-5-13-6)2-3-9(17)12-4-8-14-10(11)16-15-8/h5H,2-4H2,1H3,(H,12,17)(H3,11,14,15,16)
• InChIKey: SQFJGZKKALWFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367668
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.162934
• LogD (pH = 7.4): 0.13619444
• Log P: 0.17952158
• Molar Refractivity: 69.582 cm^3
• Polarizability: 25.211012 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.31
• LOG S: -1.33
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5