N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]morpholine-2-carboxamide

• ChemBase ID: 449722
• Molecular Formular: C9H15N5O2S
• Molecular Mass: 257.3127
• Monoisotopic Mass: 257.09464575
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H15N5O2S/c15-9(7-5-10-1-3-16-7)11-2-4-17-8-6-12-14-13-8/h6-7,10H,1-5H2,(H,11,15)(H,12,13,14)
• InChIKey: FSGDFRIFAOHGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]morpholine-2-carboxamide
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.338655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3090322
• LogD (pH = 7.4): -1.8276827
• Log P: -1.8421541
• Molar Refractivity: 64.6655 cm^3
• Polarizability: 24.996145 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.64
• LOG S: -0.99
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5