3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

C25H20F4N4O2S — CID 44913898

IUPAC3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O2S/c1-35-21-11-3-2-10-20(21)33-22(14-30-23(34)17-7-5-9-19(26)13-17)31-32-24(33)36-15-16-6-4-8-18(12-16)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeySPKQWFVQZIMCCP-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.66
Rot. Bonds8

About 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913898) has the molecular formula C25H20F4N4O2S and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913898
Molecular FormulaC25H20F4N4O2S
Molecular Weight516.52 g/mol
Exact Mass516.12
IUPAC Name3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O2S/c1-35-21-11-3-2-10-20(21)33-22(14-30-23(34)17-7-5-9-19(26)13-17)31-32-24(33)36-15-16-6-4-8-18(12-16)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeySPKQWFVQZIMCCP-UHFFFAOYSA-N
XLogP5.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-butoxy-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913982
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 44912416
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 44913939
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911178
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913898) is 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SPKQWFVQZIMCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2S/c1-35-21-11-3-2-10-20(21)33-22(14-30-23(34)17-7-5-9-19(26)13-17)31-32-24(33)36-15-16-6-4-8-18(12-16)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34).
What are the key properties of 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 516.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).