(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one

C25H23N3OS — CID 7841214

About (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one

(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 7841214) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
• PubChem CID: 7841214
• Molecular Formula: C25H23N3OS
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.16
• IUPAC Name: (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
• SMILES: CCc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H23N3OS/c1-3-19-14-16-20(17-15-19)23(29)18(2)30-25-27-26-24(21-10-6-4-7-11-21)28(25)22-12-8-5-9-13-22/h4-18H,3H2,1-2H3/t18-/m1/s1
• InChIKey: VAYYPYRVHNDVPH-GOSISDBHSA-N
• XLogP: 5.86
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one?

The IUPAC name of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one (CID 7841214) is (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one.

What is the SMILES notation for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one?

The canonical SMILES for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.

What is the InChIKey of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one?

The InChIKey is VAYYPYRVHNDVPH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-3-19-14-16-20(17-15-19)23(29)18(2)30-25-27-26-24(21-10-6-4-7-11-21)28(25)22-12-8-5-9-13-22/h4-18H,3H2,1-2H3/t18-/m1/s1.

What are the key properties of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one?

(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 413.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 7841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).