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

C17H14N6O2S — CID 7722996

IUPAC4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c2ccccc2N1
InChIInChI=1S/C17H14N6O2S/c24-14-9-23(13-4-2-1-3-12(13)19-14)15(25)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h1-8H,9-10H2,(H,19,24)(H,20,21,22)
InChIKeyBOUGZXIOFGXSNH-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.94
Rot. Bonds4

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

4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 7722996) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID7722996
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c2ccccc2N1
InChIInChI=1S/C17H14N6O2S/c24-14-9-23(13-4-2-1-3-12(13)19-14)15(25)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h1-8H,9-10H2,(H,19,24)(H,20,21,22)
InChIKeyBOUGZXIOFGXSNH-UHFFFAOYSA-N
XLogP1.94
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7557016
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 35971169
4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821
4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8722591
4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8740234
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
1-(2,3-dihydroindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4542631
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide
CID 56520040
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848556
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089366

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 7722996) is 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c2ccccc2N1.
What is the InChIKey of 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is BOUGZXIOFGXSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c24-14-9-23(13-4-2-1-3-12(13)19-14)15(25)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h1-8H,9-10H2,(H,19,24)(H,20,21,22).
What are the key properties of 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 366.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 7722996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).