4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

C22H27N3O3S2 — CID 23407193

IUPAC4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3cccc(C)c3)n2C)cc1
InChIInChI=1S/C22H27N3O3S2/c1-17-9-11-20(12-10-17)30(26,27)16-21-23-24-22(25(21)3)29-14-5-4-13-28-19-8-6-7-18(2)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3
InChIKeyVSVDOULHABBJPF-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.36
Rot. Bonds10

About 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 23407193) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID23407193
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3cccc(C)c3)n2C)cc1
InChIInChI=1S/C22H27N3O3S2/c1-17-9-11-20(12-10-17)30(26,27)16-21-23-24-22(25(21)3)29-14-5-4-13-28-19-8-6-7-18(2)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3
InChIKeyVSVDOULHABBJPF-UHFFFAOYSA-N
XLogP4.36
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406154
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407229
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23406095
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407069

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 23407193) is 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3cccc(C)c3)n2C)cc1.
What is the InChIKey of 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is VSVDOULHABBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-17-9-11-20(12-10-17)30(26,27)16-21-23-24-22(25(21)3)29-14-5-4-13-28-19-8-6-7-18(2)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3.
What are the key properties of 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 445.61 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 23407193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).