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

C23H27N3O3S2 — CID 23407697

IUPAC3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(C)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-14-26-22(17-31(27,28)21-12-8-19(3)9-13-21)24-25-23(26)30-16-5-15-29-20-10-6-18(2)7-11-20/h4,6-13H,1,5,14-17H2,2-3H3
InChIKeyGANBTILMIZIBDT-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.62
Rot. Bonds11

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

3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 23407697) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID23407697
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(C)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-14-26-22(17-31(27,28)21-12-8-19(3)9-13-21)24-25-23(26)30-16-5-15-29-20-10-6-18(2)7-11-20/h4,6-13H,1,5,14-17H2,2-3H3
InChIKeyGANBTILMIZIBDT-UHFFFAOYSA-N
XLogP4.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.62
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-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
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-(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
4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407193
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (CID 23407697) is 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCCCOc1ccc(C)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GANBTILMIZIBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-14-26-22(17-31(27,28)21-12-8-19(3)9-13-21)24-25-23(26)30-16-5-15-29-20-10-6-18(2)7-11-20/h4,6-13H,1,5,14-17H2,2-3H3.
What are the key properties of 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 457.62 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23407697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).