2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile

C25H24FN5O4S2 — CID 159021199

IUPAC2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile
SMILESCCc1nc(-c2nnc(CS(=O)(=O)CCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1
InChIInChI=1S/C25H24FN5O4S2/c1-4-23-28-19(14-36-23)25-30-29-22(31(25)24-20(34-2)6-5-7-21(24)35-3)15-37(32,33)11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14H,4,10-11,15H2,1-3H3
InChIKeyJTSMDVQBBXYNNL-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.14
Rot. Bonds10

About 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile (PubChem CID 159021199) has the molecular formula C25H24FN5O4S2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile
PubChem CID159021199
Molecular FormulaC25H24FN5O4S2
Molecular Weight541.63 g/mol
Exact Mass541.13
IUPAC Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile
SMILESCCc1nc(-c2nnc(CS(=O)(=O)CCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1
InChIInChI=1S/C25H24FN5O4S2/c1-4-23-28-19(14-36-23)25-30-29-22(31(25)24-20(34-2)6-5-7-21(24)35-3)15-37(32,33)11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14H,4,10-11,15H2,1-3H3
InChIKeyJTSMDVQBBXYNNL-UHFFFAOYSA-N
XLogP4.14
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134522823
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158034912
N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
CID 122702242
(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol
CID 158101779
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 161170458
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
CID 158012814
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 152934537
4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
CID 159973319
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-(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 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile?
The IUPAC name of 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) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile is CCc1nc(-c2nnc(CS(=O)(=O)CCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1.
What is the InChIKey of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile?
The InChIKey is JTSMDVQBBXYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S2/c1-4-23-28-19(14-36-23)25-30-29-22(31(25)24-20(34-2)6-5-7-21(24)35-3)15-37(32,33)11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14H,4,10-11,15H2,1-3H3.
What are the key properties of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile?
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile has a molecular weight of 541.63 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 159021199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).