2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

C27H26N4O3S2 — CID 23407691

IUPAC2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O3S2/c1-3-18-30-25(20-36(33,34)24-16-14-21(2)15-17-24)28-29-27(30)35-19-26(32)31(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h3-17H,1,18-20H2,2H3
InChIKeyTUQOWJPPQLZOSO-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.20
Rot. Bonds10

About 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 23407691) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID23407691
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O3S2/c1-3-18-30-25(20-36(33,34)24-16-14-21(2)15-17-24)28-29-27(30)35-19-26(32)31(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h3-17H,1,18-20H2,2H3
InChIKeyTUQOWJPPQLZOSO-UHFFFAOYSA-N
XLogP5.20
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide with MolForge

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Related Compounds

2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407618
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407614
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407621

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (CID 23407691) is 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is TUQOWJPPQLZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-3-18-30-25(20-36(33,34)24-16-14-21(2)15-17-24)28-29-27(30)35-19-26(32)31(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h3-17H,1,18-20H2,2H3.
What are the key properties of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 518.66 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 23407691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).