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

C21H21N3O3S2 — CID 23407710

IUPAC2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H21N3O3S2/c1-3-13-24-20(15-29(26,27)18-11-9-16(2)10-12-18)22-23-21(24)28-14-19(25)17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3
InChIKeyBUCDUCSLOCCPBE-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.72
Rot. Bonds9

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

2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 23407710) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID23407710
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H21N3O3S2/c1-3-13-24-20(15-29(26,27)18-11-9-16(2)10-12-18)22-23-21(24)28-14-19(25)17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3
InChIKeyBUCDUCSLOCCPBE-UHFFFAOYSA-N
XLogP3.72
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.72
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]-1-phenylethanone with MolForge

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23407691
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407614
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407618
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407790

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]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 23407710) is 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is BUCDUCSLOCCPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-3-13-24-20(15-29(26,27)18-11-9-16(2)10-12-18)22-23-21(24)28-14-19(25)17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3.
What are the key properties of 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 427.55 g/mol, XLogP of 3.72, 9 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]-1-phenylethanone is sourced from PubChem (CID 23407710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).