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

C25H24N4O5S — CID 158163207

IUPAC2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(C)cc2C#N)nnc1-c1ccco1
InChIInChI=1S/C25H24N4O5S/c1-17-9-10-18(19(14-17)15-26)11-13-35(30,31)16-23-27-28-25(22-8-5-12-34-22)29(23)24-20(32-2)6-4-7-21(24)33-3/h4-10,12,14H,11,13,16H2,1-3H3
InChIKeyFLCHPTDLZAJGNI-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.88
Rot. Bonds9

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

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile (PubChem CID 158163207) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
PubChem CID158163207
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(C)cc2C#N)nnc1-c1ccco1
InChIInChI=1S/C25H24N4O5S/c1-17-9-10-18(19(14-17)15-26)11-13-35(30,31)16-23-27-28-25(22-8-5-12-34-22)29(23)24-20(32-2)6-4-7-21(24)33-3/h4-10,12,14H,11,13,16H2,1-3H3
InChIKeyFLCHPTDLZAJGNI-UHFFFAOYSA-N
XLogP3.88
TPSA120.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-fluoropyridine
CID 158012814
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
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
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
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
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-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
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
2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134522823
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile?
The IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile (CID 158163207) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(C)cc2C#N)nnc1-c1ccco1.
What is the InChIKey of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile?
The InChIKey is FLCHPTDLZAJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-17-9-10-18(19(14-17)15-26)11-13-35(30,31)16-23-27-28-25(22-8-5-12-34-22)29(23)24-20(32-2)6-4-7-21(24)33-3/h4-10,12,14H,11,13,16H2,1-3H3.
What are the key properties of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile?
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile has a molecular weight of 492.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile is sourced from PubChem (CID 158163207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).