3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole

C24H24ClN3O4S — CID 158535319

IUPAC3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCCc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C24H24ClN3O4S/c1-3-18-6-4-7-20(31-2)23(18)28-22(26-27-24(28)21-8-5-14-32-21)16-33(29,30)15-13-17-9-11-19(25)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3
InChIKeyOBJAYCOJTRVQSV-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.91
Rot. Bonds9

About 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole

3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 158535319) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
PubChem CID158535319
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCCc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C24H24ClN3O4S/c1-3-18-6-4-7-20(31-2)23(18)28-22(26-27-24(28)21-8-5-14-32-21)16-33(29,30)15-13-17-9-11-19(25)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3
InChIKeyOBJAYCOJTRVQSV-UHFFFAOYSA-N
XLogP4.91
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
CID 158012814
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158034912
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
CID 147111612
(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one
CID 160562641
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 157395774
3-bromo-5-chloro-2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine;3-bromo-5-chloro-2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine
CID 157290107
5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
CID 159241618
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (CID 158535319) is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is CCc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is OBJAYCOJTRVQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-3-18-6-4-7-20(31-2)23(18)28-22(26-27-24(28)21-8-5-14-32-21)16-33(29,30)15-13-17-9-11-19(25)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 485.99 g/mol, XLogP of 4.91, 9 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-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 158535319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).