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

C15H17N5O3S — CID 8612016

IUPAC4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)n[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-2-7-19-14(23)17-18-15(19)24-9-13(22)20-8-12(21)16-10-5-3-4-6-11(10)20/h3-6H,2,7-9H2,1H3,(H,16,21)(H,17,23)
InChIKeyNGSUXWSMAIAKNQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.06
Rot. Bonds5

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

4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8612016) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8612016
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)n[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-2-7-19-14(23)17-18-15(19)24-9-13(22)20-8-12(21)16-10-5-3-4-6-11(10)20/h3-6H,2,7-9H2,1H3,(H,16,21)(H,17,23)
InChIKeyNGSUXWSMAIAKNQ-UHFFFAOYSA-N
XLogP1.06
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 8612016) is 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)n[nH]c1=O.
What is the InChIKey of 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is NGSUXWSMAIAKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-2-7-19-14(23)17-18-15(19)24-9-13(22)20-8-12(21)16-10-5-3-4-6-11(10)20/h3-6H,2,7-9H2,1H3,(H,16,21)(H,17,23).
What are the key properties of 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 347.40 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).