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

C23H18Cl2N4OS — CID 4218334

IUPACN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C23H18Cl2N4OS/c24-18-11-12-19(25)20(13-18)29-21(14-26-22(30)17-9-5-2-6-10-17)27-28-23(29)31-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,30)
InChIKeyWTSNSEMNUAHURS-UHFFFAOYSA-N
MW469.40 g/mol
LogP5.80
Rot. Bonds7

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

N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4218334) has the molecular formula C23H18Cl2N4OS and a molecular weight of 469.40 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4218334
Molecular FormulaC23H18Cl2N4OS
Molecular Weight469.40 g/mol
Exact Mass468.06
IUPAC NameN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C23H18Cl2N4OS/c24-18-11-12-19(25)20(13-18)29-21(14-26-22(30)17-9-5-2-6-10-17)27-28-23(29)31-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,30)
InChIKeyWTSNSEMNUAHURS-UHFFFAOYSA-N
XLogP5.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3885112
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
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]-3,5-dimethoxybenzamide
CID 42746379
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 4218334) is N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is WTSNSEMNUAHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4OS/c24-18-11-12-19(25)20(13-18)29-21(14-26-22(30)17-9-5-2-6-10-17)27-28-23(29)31-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,30).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 469.40 g/mol, XLogP of 5.80, 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-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4218334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).