4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C14H15N5O2S — CID 2536591

IUPAC4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1C
InChIInChI=1S/C14H15N5O2S/c1-9-16-17-14(18(9)2)22-8-13(21)19-7-12(20)15-10-5-3-4-6-11(10)19/h3-6H,7-8H2,1-2H3,(H,15,20)
InChIKeyGTODZLVSTGMXPB-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.20
Rot. Bonds3

About 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2536591) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2536591
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1C
InChIInChI=1S/C14H15N5O2S/c1-9-16-17-14(18(9)2)22-8-13(21)19-7-12(20)15-10-5-3-4-6-11(10)19/h3-6H,7-8H2,1-2H3,(H,15,20)
InChIKeyGTODZLVSTGMXPB-UHFFFAOYSA-N
XLogP1.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 5059840
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
4-[2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2483020
4-[2-[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2543646
4-[2-[[4-Amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2565448
4-[2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2998671
3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
CID 4781154

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2536591) is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1C.
What is the InChIKey of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is GTODZLVSTGMXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-9-16-17-14(18(9)2)22-8-13(21)19-7-12(20)15-10-5-3-4-6-11(10)19/h3-6H,7-8H2,1-2H3,(H,15,20).
What are the key properties of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 317.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2536591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).