2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H19F3N4OS — CID 995084

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4OS/c25-24(26,27)18-10-7-11-19(15-18)28-22(32)16-33-23-30-29-21(14-17-8-3-1-4-9-17)31(23)20-12-5-2-6-13-20/h1-13,15H,14,16H2,(H,28,32)
InChIKeyWNYPLVYCWPTMAP-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.61
Rot. Bonds7

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 995084) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID995084
Molecular FormulaC24H19F3N4OS
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4OS/c25-24(26,27)18-10-7-11-19(15-18)28-22(32)16-33-23-30-29-21(14-17-8-3-1-4-9-17)31(23)20-12-5-2-6-13-20/h1-13,15H,14,16H2,(H,28,32)
InChIKeyWNYPLVYCWPTMAP-UHFFFAOYSA-N
XLogP5.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 995084) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WNYPLVYCWPTMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c25-24(26,27)18-10-7-11-19(15-18)28-22(32)16-33-23-30-29-21(14-17-8-3-1-4-9-17)31(23)20-12-5-2-6-13-20/h1-13,15H,14,16H2,(H,28,32).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 995084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).