3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

C24H18Cl3FN4OS — CID 42746564

IUPAC3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C24H18Cl3FN4OS/c1-14-2-6-17(25)11-21(14)32-22(12-29-23(33)16-5-9-19(26)20(27)10-16)30-31-24(32)34-13-15-3-7-18(28)8-4-15/h2-11H,12-13H2,1H3,(H,29,33)
InChIKeyILVVIKZBDQEXLU-UHFFFAOYSA-N
MW535.86 g/mol
LogP6.90
Rot. Bonds7

About 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 42746564) has the molecular formula C24H18Cl3FN4OS and a molecular weight of 535.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID42746564
Molecular FormulaC24H18Cl3FN4OS
Molecular Weight535.86 g/mol
Exact Mass534.03
IUPAC Name3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C24H18Cl3FN4OS/c1-14-2-6-17(25)11-21(14)32-22(12-29-23(33)16-5-9-19(26)20(27)10-16)30-31-24(32)34-13-15-3-7-18(28)8-4-15/h2-11H,12-13H2,1H3,(H,29,33)
InChIKeyILVVIKZBDQEXLU-UHFFFAOYSA-N
XLogP6.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 3413016
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746993
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 5178265
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 4001343
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 42746564) is 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(Cl)cc1-n1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ILVVIKZBDQEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3FN4OS/c1-14-2-6-17(25)11-21(14)32-22(12-29-23(33)16-5-9-19(26)20(27)10-16)30-31-24(32)34-13-15-3-7-18(28)8-4-15/h2-11H,12-13H2,1H3,(H,29,33).
What are the key properties of 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 535.86 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 42746564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).