4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

C24H22N4O2S — CID 42000315

IUPAC4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c29-22(25-21-9-5-2-6-10-21)20-13-11-19(12-14-20)17-31-24-27-26-23(30)28(24)16-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H,25,29)(H,26,30)
InChIKeyDBRXJVUDSAKFEV-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.36
Rot. Bonds8

About 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 42000315) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID42000315
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c29-22(25-21-9-5-2-6-10-21)20-13-11-19(12-14-20)17-31-24-27-26-23(30)28(24)16-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H,25,29)(H,26,30)
InChIKeyDBRXJVUDSAKFEV-UHFFFAOYSA-N
XLogP4.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 47060432
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
N-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 16580210
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646
N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40689185
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212

Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 42000315) is 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(=O)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is DBRXJVUDSAKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-22(25-21-9-5-2-6-10-21)20-13-11-19(12-14-20)17-31-24-27-26-23(30)28(24)16-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H,25,29)(H,26,30).
What are the key properties of 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 42000315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).