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

C29H24N4O3S2 — CID 23406928

IUPAC2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N4O3S2/c34-28(32(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-37-29-31-30-27(33(29)25-17-9-3-10-18-25)22-38(35,36)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyMPQOZWFMDYMGLY-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.70
Rot. Bonds9

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

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 23406928) has the molecular formula C29H24N4O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID23406928
Molecular FormulaC29H24N4O3S2
Molecular Weight540.67 g/mol
Exact Mass540.13
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N4O3S2/c34-28(32(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-37-29-31-30-27(33(29)25-17-9-3-10-18-25)22-38(35,36)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyMPQOZWFMDYMGLY-UHFFFAOYSA-N
XLogP5.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 23406819
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 23406874
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23407691
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3133323
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (CID 23406928) is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is MPQOZWFMDYMGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S2/c34-28(32(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-37-29-31-30-27(33(29)25-17-9-3-10-18-25)22-38(35,36)26-19-11-4-12-20-26/h1-20H,21-22H2.
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 540.67 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 23406928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).