N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C24H16Cl2F4N4OS — CID 44913880

IUPACN-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C24H16Cl2F4N4OS/c25-18-9-8-16(11-19(18)26)34-21(12-31-22(35)17-6-1-2-7-20(17)27)32-33-23(34)36-13-14-4-3-5-15(10-14)24(28,29)30/h1-11H,12-13H2,(H,31,35)
InChIKeyYIQNBCLZNOGIBO-UHFFFAOYSA-N
MW555.38 g/mol
LogP6.95
Rot. Bonds7

About N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 44913880) has the molecular formula C24H16Cl2F4N4OS and a molecular weight of 555.38 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID44913880
Molecular FormulaC24H16Cl2F4N4OS
Molecular Weight555.38 g/mol
Exact Mass554.04
IUPAC NameN-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C24H16Cl2F4N4OS/c25-18-9-8-16(11-19(18)26)34-21(12-31-22(35)17-6-1-2-7-20(17)27)32-33-23(34)36-13-14-4-3-5-15(10-14)24(28,29)30/h1-11H,12-13H2,(H,31,35)
InChIKeyYIQNBCLZNOGIBO-UHFFFAOYSA-N
XLogP6.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
2-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910759
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 44913939
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028
2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910990
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910720

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 44913880) is N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)c(Cl)c1)c1ccccc1F.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is YIQNBCLZNOGIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N4OS/c25-18-9-8-16(11-19(18)26)34-21(12-31-22(35)17-6-1-2-7-20(17)27)32-33-23(34)36-13-14-4-3-5-15(10-14)24(28,29)30/h1-11H,12-13H2,(H,31,35).
What are the key properties of N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 555.38 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 44913880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).