3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one

C24H19N5OS — CID 164612523

IUPAC3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one
SMILESO=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C24H19N5OS/c30-23-20(15-17-9-3-1-4-10-17)25-19-13-7-8-14-21(19)28(23)16-22-26-27-24(31)29(22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,31)
InChIKeyLIECRUWOAHIPPY-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.28
Rot. Bonds5

About 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one

3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one (PubChem CID 164612523) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one
PubChem CID164612523
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one
SMILESO=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C24H19N5OS/c30-23-20(15-17-9-3-1-4-10-17)25-19-13-7-8-14-21(19)28(23)16-22-26-27-24(31)29(22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,31)
InChIKeyLIECRUWOAHIPPY-UHFFFAOYSA-N
XLogP4.28
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one?
The IUPAC name of 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one (CID 164612523) is 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one.
What is the SMILES notation for 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one?
The canonical SMILES for 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one is O=c1c(Cc2ccccc2)nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one?
The InChIKey is LIECRUWOAHIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c30-23-20(15-17-9-3-1-4-10-17)25-19-13-7-8-14-21(19)28(23)16-22-26-27-24(31)29(22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,31).
What are the key properties of 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one?
3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one has a molecular weight of 425.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 164612523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).