3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C22H18ClN3O2S2 — CID 23406827

IUPAC3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O2S2/c23-18-13-11-17(12-14-18)15-29-22-25-24-21(26(22)19-7-3-1-4-8-19)16-30(27,28)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyVHJZUYVZLTYKMD-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.19
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 23406827) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID23406827
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC Name3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O2S2/c23-18-13-11-17(12-14-18)15-29-22-25-24-21(26(22)19-7-3-1-4-8-19)16-30(27,28)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyVHJZUYVZLTYKMD-UHFFFAOYSA-N
XLogP5.19
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 23406819
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 23406879
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23406835
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 23406827) is 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=S(=O)(Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is VHJZUYVZLTYKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c23-18-13-11-17(12-14-18)15-29-22-25-24-21(26(22)19-7-3-1-4-8-19)16-30(27,28)20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 455.99 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 23406827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).