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

C22H21FN4O5S — CID 158012814

IUPAC2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H21FN4O5S/c1-30-17-5-3-6-18(31-2)21(17)27-20(25-26-22(27)19-7-4-11-32-19)14-33(28,29)12-10-16-9-8-15(23)13-24-16/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyFFCHBBLRHUEEOS-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.24
Rot. Bonds9

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

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine (PubChem CID 158012814) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 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-fluoropyridine.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
PubChem CID158012814
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H21FN4O5S/c1-30-17-5-3-6-18(31-2)21(17)27-20(25-26-22(27)19-7-4-11-32-19)14-33(28,29)12-10-16-9-8-15(23)13-24-16/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyFFCHBBLRHUEEOS-UHFFFAOYSA-N
XLogP3.24
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.24
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
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-(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-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
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-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
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
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
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
2-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole;2-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 157052890

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-fluoropyridine?
The IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine (CID 158012814) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine.
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-fluoropyridine?
The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cn2)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-fluoropyridine?
The InChIKey is FFCHBBLRHUEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-30-17-5-3-6-18(31-2)21(17)27-20(25-26-22(27)19-7-4-11-32-19)14-33(28,29)12-10-16-9-8-15(23)13-24-16/h3-9,11,13H,10,12,14H2,1-2H3.
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-fluoropyridine?
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine has a molecular weight of 472.50 g/mol, XLogP of 3.24, 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-fluoropyridine is sourced from PubChem (CID 158012814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).