4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C24H21ClN4O2S — CID 2982109

IUPAC4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCCOc2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O2S/c25-19-13-11-18(12-14-19)23(30)26-17-22-27-28-24(29(22)20-7-3-1-4-8-20)32-16-15-31-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,26,30)
InChIKeySNAFPZZIRUPXBE-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.02
Rot. Bonds9

About 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2982109) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2982109
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCCOc2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O2S/c25-19-13-11-18(12-14-19)23(30)26-17-22-27-28-24(29(22)20-7-3-1-4-8-20)32-16-15-31-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,26,30)
InChIKeySNAFPZZIRUPXBE-UHFFFAOYSA-N
XLogP5.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2207088
4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552995
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
4-chloro-N-[1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2981809
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
CID 21014008
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42433877

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2982109) is 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1nnc(SCCOc2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SNAFPZZIRUPXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c25-19-13-11-18(12-14-19)23(30)26-17-22-27-28-24(29(22)20-7-3-1-4-8-20)32-16-15-31-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,26,30).
What are the key properties of 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 464.98 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2982109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).