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

C23H17Cl3N4OS — CID 4221791

IUPACN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C23H17Cl3N4OS/c24-17-8-4-7-16(11-17)22(31)27-13-21-28-29-23(32-14-15-5-2-1-3-6-15)30(21)20-10-9-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)
InChIKeyJKXOKMPZPIEUMH-UHFFFAOYSA-N
MW503.84 g/mol
LogP6.45
Rot. Bonds7

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

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide (PubChem CID 4221791) has the molecular formula C23H17Cl3N4OS and a molecular weight of 503.84 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
PubChem CID4221791
Molecular FormulaC23H17Cl3N4OS
Molecular Weight503.84 g/mol
Exact Mass502.02
IUPAC NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C23H17Cl3N4OS/c24-17-8-4-7-16(11-17)22(31)27-13-21-28-29-23(32-14-15-5-2-1-3-6-15)30(21)20-10-9-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)
InChIKeyJKXOKMPZPIEUMH-UHFFFAOYSA-N
XLogP6.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
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]-3,5-dimethoxybenzamide
CID 42746379
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
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-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide (CID 4221791) is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide is O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1cccc(Cl)c1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide?
The InChIKey is JKXOKMPZPIEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4OS/c24-17-8-4-7-16(11-17)22(31)27-13-21-28-29-23(32-14-15-5-2-1-3-6-15)30(21)20-10-9-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide?
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide has a molecular weight of 503.84 g/mol, XLogP of 6.45, 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]-3-chlorobenzamide is sourced from PubChem (CID 4221791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).