3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole

C24H20F3N3O2S — CID 66740913

IUPAC3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H20F3N3O2S/c1-31-21-11-6-15(12-22(21)32-2)13-23-28-29-24(30(23)17-9-7-16(25)8-10-17)33-14-18-19(26)4-3-5-20(18)27/h3-12H,13-14H2,1-2H3
InChIKeyQYTVXMFHESIMAM-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.58
Rot. Bonds8

About 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole

3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 66740913) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole
PubChem CID66740913
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H20F3N3O2S/c1-31-21-11-6-15(12-22(21)32-2)13-23-28-29-24(30(23)17-9-7-16(25)8-10-17)33-14-18-19(26)4-3-5-20(18)27/h3-12H,13-14H2,1-2H3
InChIKeyQYTVXMFHESIMAM-UHFFFAOYSA-N
XLogP5.58
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
CID 118586282
2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 126700765
[4-Phenyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 984203
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
3-(3,4-dimethoxyphenyl)-5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
CID 2976605
5-{[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 16013219
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
3-[(2-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670208

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole (CID 66740913) is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole is COc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is QYTVXMFHESIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-31-21-11-6-15(12-22(21)32-2)13-23-28-29-24(30(23)17-9-7-16(25)8-10-17)33-14-18-19(26)4-3-5-20(18)27/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole?
3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 471.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 66740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).