2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide

C24H19N5OS — CID 112827242

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESN#Cc1ccc(CSc2ccccc2C(=O)NCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c25-14-18-10-12-19(13-11-18)16-31-22-9-5-4-8-21(22)24(30)26-15-23-28-27-17-29(23)20-6-2-1-3-7-20/h1-13,17H,15-16H2,(H,26,30)
InChIKeyCXIUTAHTMCUTSF-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.36
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 112827242) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID112827242
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESN#Cc1ccc(CSc2ccccc2C(=O)NCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c25-14-18-10-12-19(13-11-18)16-31-22-9-5-4-8-21(22)24(30)26-15-23-28-27-17-29(23)20-6-2-1-3-7-20/h1-13,17H,15-16H2,(H,26,30)
InChIKeyCXIUTAHTMCUTSF-UHFFFAOYSA-N
XLogP4.36
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-({5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide
CID 4148392
N-{[5-({[(2,5-Dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-YL]methyl}benzamide
CID 16008776
N-((5-(butylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 5155853
2-(ethylthio)-N-((1-(p-tolyl)-1H-tetrazol-5-yl)methyl)benzamide
CID 18565650
2-fluoro-N-[[5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1295933
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1479636
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 3997142
4-({[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 45971770
N-[(4-fluorophenyl)methyl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 45971932
4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3457702
N-((5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 3462196
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 112827242) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide is N#Cc1ccc(CSc2ccccc2C(=O)NCc2nncn2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is CXIUTAHTMCUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c25-14-18-10-12-19(13-11-18)16-31-22-9-5-4-8-21(22)24(30)26-15-23-28-27-17-29(23)20-6-2-1-3-7-20/h1-13,17H,15-16H2,(H,26,30).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 425.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 112827242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).