3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

C22H20ClN3O3S2 — CID 157395774

IUPAC3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C22H20ClN3O3S2/c1-29-19-6-3-2-5-18(19)26-21(24-25-22(26)20-7-4-13-30-20)15-31(27,28)14-12-16-8-10-17(23)11-9-16/h2-11,13H,12,14-15H2,1H3
InChIKeyBMOBOBOYVVGPRN-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.82
Rot. Bonds8

About 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 157395774) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID157395774
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C22H20ClN3O3S2/c1-29-19-6-3-2-5-18(19)26-21(24-25-22(26)20-7-4-13-30-20)15-31(27,28)14-12-16-8-10-17(23)11-9-16/h2-11,13H,12,14-15H2,1H3
InChIKeyBMOBOBOYVVGPRN-UHFFFAOYSA-N
XLogP4.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
CID 155197398
4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one
CID 160904397
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536793
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
4-(2-methoxyphenyl)-3-phenylmethoxy-5-thiophen-2-yl-1,2,4-triazole
CID 118541876
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780431
tert-butyl-[[2-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]-3-methoxyphenyl]methoxy]-dimethylsilane;3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535318
4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 159895456
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530
7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (CID 157395774) is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is COc1ccccc1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is BMOBOBOYVVGPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-29-19-6-3-2-5-18(19)26-21(24-25-22(26)20-7-4-13-30-20)15-31(27,28)14-12-16-8-10-17(23)11-9-16/h2-11,13H,12,14-15H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 474.01 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 157395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).