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

C23H21BrFN3O5S — CID 158034912

IUPAC3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C23H21BrFN3O5S/c1-31-18-5-3-6-19(32-2)22(18)28-21(26-27-23(28)20-7-4-11-33-20)14-34(29,30)12-10-15-8-9-16(25)13-17(15)24/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyFHQAGNWMWGWPIG-UHFFFAOYSA-N
MW550.41 g/mol
LogP4.60
Rot. Bonds9

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

3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 158034912) has the molecular formula C23H21BrFN3O5S and a molecular weight of 550.41 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
PubChem CID158034912
Molecular FormulaC23H21BrFN3O5S
Molecular Weight550.41 g/mol
Exact Mass549.04
IUPAC Name3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C23H21BrFN3O5S/c1-31-18-5-3-6-19(32-2)22(18)28-21(26-27-23(28)20-7-4-11-33-20)14-34(29,30)12-10-15-8-9-16(25)13-17(15)24/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyFHQAGNWMWGWPIG-UHFFFAOYSA-N
XLogP4.60
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-fluoropyridine
CID 158012814
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
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
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
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
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-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
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
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (CID 158034912) is 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ccc(F)cc2Br)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is FHQAGNWMWGWPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O5S/c1-31-18-5-3-6-19(32-2)22(18)28-21(26-27-23(28)20-7-4-11-33-20)14-34(29,30)12-10-15-8-9-16(25)13-17(15)24/h3-9,11,13H,10,12,14H2,1-2H3.
What are the key properties of 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 550.41 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 158034912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).