3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole

C22H24ClN3O3S2 — CID 23407698

IUPAC3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O3S2/c1-3-13-26-21(16-31(27,28)20-11-5-17(2)6-12-20)24-25-22(26)30-15-4-14-29-19-9-7-18(23)8-10-19/h3,5-12H,1,4,13-16H2,2H3
InChIKeyGHLVPPIYEGDLRT-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.96
Rot. Bonds11

About 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 23407698) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID23407698
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O3S2/c1-3-13-26-21(16-31(27,28)20-11-5-17(2)6-12-20)24-25-22(26)30-15-4-14-29-19-9-7-18(23)8-10-19/h3,5-12H,1,4,13-16H2,2H3
InChIKeyGHLVPPIYEGDLRT-UHFFFAOYSA-N
XLogP4.96
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23407691
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407621
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (CID 23407698) is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GHLVPPIYEGDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-3-13-26-21(16-31(27,28)20-11-5-17(2)6-12-20)24-25-22(26)30-15-4-14-29-19-9-7-18(23)8-10-19/h3,5-12H,1,4,13-16H2,2H3.
What are the key properties of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 478.04 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23407698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).