1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one

C18H16N6OS — CID 164617560

IUPAC1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one
SMILESNn1c(Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H16N6OS/c19-24-16(21-22-18(24)26)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,22,26)
InChIKeyWWGNEULBJIAYGJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.00
Rot. Bonds4

About 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one

1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one (PubChem CID 164617560) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one.

Molecular Properties

Compound Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one
PubChem CID164617560
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one
SMILESNn1c(Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H16N6OS/c19-24-16(21-22-18(24)26)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,22,26)
InChIKeyWWGNEULBJIAYGJ-UHFFFAOYSA-N
XLogP2.00
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 5176424
3-benzyl-1-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-one
CID 164612523
1-[[2-(3-Benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylthiourea
CID 164615673
3-benzyl-1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]quinoxalin-2-one
CID 164617015
[[2-(3-Benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
CID 164620695
2-phenyl-N-[(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-7-methyl-4-phenylquinolin-2-one
CID 155541130
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methyl-4-phenylquinolin-2-one
CID 155554493
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one
CID 155562707
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one
CID 155564770
N-{[4-(4-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
CID 5086266
3-(4-Phenyl-1-thioxo[1,2,4]triazolo[4,3-a]quinoxalin-2(1h)-yl)-propanohydrazide
CID 129877102

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one?
The IUPAC name of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one (CID 164617560) is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one.
What is the SMILES notation for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one?
The canonical SMILES for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one is Nn1c(Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)n[nH]c1=S.
What is the InChIKey of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one?
The InChIKey is WWGNEULBJIAYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c19-24-16(21-22-18(24)26)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,22,26).
What are the key properties of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one?
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one has a molecular weight of 364.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-benzylquinoxalin-2-one is sourced from PubChem (CID 164617560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).