N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide

C23H16Cl4N4OS — CID 42746354

IUPACN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl4N4OS/c24-15-6-8-17(18(26)10-15)22(32)28-12-21-29-30-23(33-13-14-4-2-1-3-5-14)31(21)20-9-7-16(25)11-19(20)27/h1-11H,12-13H2,(H,28,32)
InChIKeySBIQRKOCYBNIRJ-UHFFFAOYSA-N
MW538.29 g/mol
LogP7.10
Rot. Bonds7

About N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide (PubChem CID 42746354) has the molecular formula C23H16Cl4N4OS and a molecular weight of 538.29 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
PubChem CID42746354
Molecular FormulaC23H16Cl4N4OS
Molecular Weight538.29 g/mol
Exact Mass535.98
IUPAC NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl4N4OS/c24-15-6-8-17(18(26)10-15)22(32)28-12-21-29-30-23(33-13-14-4-2-1-3-5-14)31(21)20-9-7-16(25)11-19(20)27/h1-11H,12-13H2,(H,28,32)
InChIKeySBIQRKOCYBNIRJ-UHFFFAOYSA-N
XLogP7.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.29
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 46117799
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4041434
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide (CID 42746354) is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide is O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The InChIKey is SBIQRKOCYBNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl4N4OS/c24-15-6-8-17(18(26)10-15)22(32)28-12-21-29-30-23(33-13-14-4-2-1-3-5-14)31(21)20-9-7-16(25)11-19(20)27/h1-11H,12-13H2,(H,28,32).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide has a molecular weight of 538.29 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 42746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).