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

C24H20FN5O2S — CID 16532066

IUPACN-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN5O2S/c25-19-11-13-20(14-12-19)30-22(18-9-5-2-6-10-18)28-29-24(30)33-16-21(31)27-23(32)26-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,26,27,31,32)
InChIKeyXGWDLBSUHZTOOY-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.19
Rot. Bonds7

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

N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16532066) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16532066
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC NameN-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN5O2S/c25-19-11-13-20(14-12-19)30-22(18-9-5-2-6-10-18)28-29-24(30)33-16-21(31)27-23(32)26-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,26,27,31,32)
InChIKeyXGWDLBSUHZTOOY-UHFFFAOYSA-N
XLogP4.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532086
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16532056
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8871021
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16532066) is N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGWDLBSUHZTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c25-19-11-13-20(14-12-19)30-22(18-9-5-2-6-10-18)28-29-24(30)33-16-21(31)27-23(32)26-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,26,27,31,32).
What are the key properties of N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16532066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).