3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole

C25H23ClFN3O4S — CID 161196940

IUPAC3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C25H23ClFN3O4S/c1-33-21-8-5-9-22(34-2)24(21)30-23(28-29-25(30)19-6-3-4-7-20(19)27)16-35(31,32)15-14-17-10-12-18(26)13-11-17/h3-13H,14-16H2,1-2H3
InChIKeyCOVBGPWGDUVTNV-UHFFFAOYSA-N
MW515.99 g/mol
LogP4.90
Rot. Bonds9

About 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole

3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole (PubChem CID 161196940) has the molecular formula C25H23ClFN3O4S and a molecular weight of 515.99 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
PubChem CID161196940
Molecular FormulaC25H23ClFN3O4S
Molecular Weight515.99 g/mol
Exact Mass515.11
IUPAC Name3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C25H23ClFN3O4S/c1-33-21-8-5-9-22(34-2)24(21)30-23(28-29-25(30)19-6-3-4-7-20(19)27)16-35(31,32)15-14-17-10-12-18(26)13-11-17/h3-13H,14-16H2,1-2H3
InChIKeyCOVBGPWGDUVTNV-UHFFFAOYSA-N
XLogP4.90
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
CID 142353965
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 157395774
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
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
CID 158012814
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158034912
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
2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134541219
2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134543802
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
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine
CID 147730985

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole (CID 161196940) is 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccccc1F.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole?
The InChIKey is COVBGPWGDUVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4S/c1-33-21-8-5-9-22(34-2)24(21)30-23(28-29-25(30)19-6-3-4-7-20(19)27)16-35(31,32)15-14-17-10-12-18(26)13-11-17/h3-13H,14-16H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole?
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole has a molecular weight of 515.99 g/mol, XLogP of 4.90, 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-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 161196940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).