2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide

C28H22N4OS — CID 39919821

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4OS/c33-26(31(23-15-7-2-8-16-23)24-17-9-3-10-18-24)21-34-28-30-29-27(22-13-5-1-6-14-22)32(28)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyRZHHIYWEELYSLP-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.39
Rot. Bonds7

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 39919821) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
PubChem CID39919821
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4OS/c33-26(31(23-15-7-2-8-16-23)24-17-9-3-10-18-24)21-34-28-30-29-27(22-13-5-1-6-14-22)32(28)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyRZHHIYWEELYSLP-UHFFFAOYSA-N
XLogP6.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 40604888
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3168089
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 3757419
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2519541
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide (CID 39919821) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is RZHHIYWEELYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4OS/c33-26(31(23-15-7-2-8-16-23)24-17-9-3-10-18-24)21-34-28-30-29-27(22-13-5-1-6-14-22)32(28)25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 462.58 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 39919821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).