2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide

C25H22FN5O4S — CID 134522823

IUPAC2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1ccccc1
InChIInChI=1S/C25H22FN5O4S/c1-34-21-9-6-10-22(35-2)23(21)31-24(18-7-4-3-5-8-18)28-29-25(31)30-36(32,33)14-13-17-11-12-20(26)15-19(17)16-27/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyMHIQLIHUKKCYGK-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.95
Rot. Bonds9

About 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide

2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 134522823) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
PubChem CID134522823
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Name2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1ccccc1
InChIInChI=1S/C25H22FN5O4S/c1-34-21-9-6-10-22(35-2)23(21)31-24(18-7-4-3-5-8-18)28-29-25(31)30-36(32,33)14-13-17-11-12-20(26)15-19(17)16-27/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyMHIQLIHUKKCYGK-UHFFFAOYSA-N
XLogP3.95
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
CID 122702242
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide
CID 147654150
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile
CID 159021199
N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 134541919
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 126561669
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
CID 122702728
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771237
2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134543802
(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 126590956
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide?
The IUPAC name of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide (CID 134522823) is 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1ccccc1.
What is the InChIKey of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide?
The InChIKey is MHIQLIHUKKCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-34-21-9-6-10-22(35-2)23(21)31-24(18-7-4-3-5-8-18)28-29-25(31)30-36(32,33)14-13-17-11-12-20(26)15-19(17)16-27/h3-12,15H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide?
2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 507.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 134522823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).