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

C24H19Cl3N4OS — CID 3571265

IUPAC3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nnc(CNC(=O)c3cccc(Cl)c3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H19Cl3N4OS/c1-15-4-2-5-16(10-15)14-33-24-30-29-22(31(24)21-12-19(26)8-9-20(21)27)13-28-23(32)17-6-3-7-18(25)11-17/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyCIUCFKQXXMBLCN-UHFFFAOYSA-N
MW517.87 g/mol
LogP6.76
Rot. Bonds7

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

3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3571265) has the molecular formula C24H19Cl3N4OS and a molecular weight of 517.87 g/mol. Its IUPAC name is 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3571265
Molecular FormulaC24H19Cl3N4OS
Molecular Weight517.87 g/mol
Exact Mass516.03
IUPAC Name3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nnc(CNC(=O)c3cccc(Cl)c3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H19Cl3N4OS/c1-15-4-2-5-16(10-15)14-33-24-30-29-22(31(24)21-12-19(26)8-9-20(21)27)13-28-23(32)17-6-3-7-18(25)11-17/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyCIUCFKQXXMBLCN-UHFFFAOYSA-N
XLogP6.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
CID 42746478
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746455
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
CID 3903087
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 3571265) is 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(CSc2nnc(CNC(=O)c3cccc(Cl)c3)n2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is CIUCFKQXXMBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4OS/c1-15-4-2-5-16(10-15)14-33-24-30-29-22(31(24)21-12-19(26)8-9-20(21)27)13-28-23(32)17-6-3-7-18(25)11-17/h2-12H,13-14H2,1H3,(H,28,32).
What are the key properties of 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 517.87 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3571265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).