3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

C18H18ClN3O3S2 — CID 46429076

IUPAC3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-22-17(13-3-7-15(25-2)8-4-13)20-21-18(22)26-11-12-27(23,24)16-9-5-14(19)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyLRMSCAHFZHOUGE-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.71
Rot. Bonds7

About 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 46429076) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID46429076
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-22-17(13-3-7-15(25-2)8-4-13)20-21-18(22)26-11-12-27(23,24)16-9-5-14(19)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyLRMSCAHFZHOUGE-UHFFFAOYSA-N
XLogP3.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 18130837
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 3424454
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46445372
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19728667
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 46429076) is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is LRMSCAHFZHOUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-22-17(13-3-7-15(25-2)8-4-13)20-21-18(22)26-11-12-27(23,24)16-9-5-14(19)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 423.95 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 46429076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).