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

C18H15N5OS — CID 10337887

IUPAC1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
SMILESCc1ccccc1-n1c(Cn2c(=O)cnc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H15N5OS/c1-12-6-2-4-8-14(12)23-16(20-21-18(23)25)11-22-15-9-5-3-7-13(15)19-10-17(22)24/h2-10H,11H2,1H3,(H,21,25)
InChIKeySLOFNNUYMGZMSU-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.00
Rot. Bonds3

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

1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one (PubChem CID 10337887) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
PubChem CID10337887
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
SMILESCc1ccccc1-n1c(Cn2c(=O)cnc3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H15N5OS/c1-12-6-2-4-8-14(12)23-16(20-21-18(23)25)11-22-15-9-5-3-7-13(15)19-10-17(22)24/h2-10H,11H2,1H3,(H,21,25)
InChIKeySLOFNNUYMGZMSU-UHFFFAOYSA-N
XLogP3.00
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[4-(2,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
CID 10361349
1-(2-methylphenyl)quinoxalin-2-one
CID 69230394
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-(fluoromethyl)quinoxalin-2-one
CID 140968709
1-[2-(2-methylanilino)ethyl]quinoxalin-2-one
CID 62562651
1-[(3-amino-2-methylphenyl)methyl]quinoxalin-2-one
CID 43509212
4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 5303911
3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10810379
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
1-(naphthalen-1-ylmethyl)quinoxalin-2-one
CID 9369622

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The IUPAC name of 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one (CID 10337887) is 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one.
What is the SMILES notation for 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The canonical SMILES for 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one is Cc1ccccc1-n1c(Cn2c(=O)cnc3ccccc32)n[nH]c1=S.
What is the InChIKey of 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
The InChIKey is SLOFNNUYMGZMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12-6-2-4-8-14(12)23-16(20-21-18(23)25)11-22-15-9-5-3-7-13(15)19-10-17(22)24/h2-10H,11H2,1H3,(H,21,25).
What are the key properties of 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one?
1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one has a molecular weight of 349.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one is sourced from PubChem (CID 10337887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).