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

C19H17N5OS — CID 10361349

IUPAC1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
SMILESCc1ccc(-n2c(Cn3c(=O)cnc4ccccc43)n[nH]c2=S)c(C)c1
InChIInChI=1S/C19H17N5OS/c1-12-7-8-15(13(2)9-12)24-17(21-22-19(24)26)11-23-16-6-4-3-5-14(16)20-10-18(23)25/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyHODILJDLDDWULR-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.30
Rot. Bonds3

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

1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one (PubChem CID 10361349) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
PubChem CID10361349
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
SMILESCc1ccc(-n2c(Cn3c(=O)cnc4ccccc43)n[nH]c2=S)c(C)c1
InChIInChI=1S/C19H17N5OS/c1-12-7-8-15(13(2)9-12)24-17(21-22-19(24)26)11-23-16-6-4-3-5-14(16)20-10-18(23)25/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyHODILJDLDDWULR-UHFFFAOYSA-N
XLogP3.30
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
CID 10337887
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
1-[(1,5-dimethylpyrazol-4-yl)methyl]quinoxalin-2-one
CID 72923084
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841
1-(methylsulfanylmethyl)quinoxalin-2-one
CID 56689697
1-(2-methylphenyl)quinoxalin-2-one
CID 69230394
1-[2-(4-methylanilino)ethyl]quinoxalin-2-one
CID 62564379
4-(2,4-dimethylphenyl)-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 3461584
4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 5303911
3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
1-(fluoromethyl)quinoxalin-2-one
CID 140968709
1-[(3-amino-2-methylphenyl)methyl]quinoxalin-2-one
CID 43509212

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The IUPAC name of 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one (CID 10361349) is 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one.
What is the SMILES notation for 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The canonical SMILES for 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one is Cc1ccc(-n2c(Cn3c(=O)cnc4ccccc43)n[nH]c2=S)c(C)c1.
What is the InChIKey of 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The InChIKey is HODILJDLDDWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-7-8-15(13(2)9-12)24-17(21-22-19(24)26)11-23-16-6-4-3-5-14(16)20-10-18(23)25/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one has a molecular weight of 363.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one is sourced from PubChem (CID 10361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).