N-methyl-N-(1,3-thiazol-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 525062
• Molecular Formular: C11H15N5OS
• Molecular Mass: 265.3347
• Monoisotopic Mass: 265.09973113
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)CCCn1cncn1
• InChI: InChI=1S/C11H15N5OS/c1-15(7-10-13-4-6-18-10)11(17)3-2-5-16-9-12-8-14-16/h4,6,8-9H,2-3,5,7H2,1H3
• InChIKey: XGQQEBVXBMXOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-methyl-N-(1,3-thiazol-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18535352
• LogD (pH = 7.4): -0.18492018
• Log P: -0.18491465
• Molar Refractivity: 80.4381 cm^3
• Polarizability: 25.957993 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.27
• LOG S: -2.21
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6