4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C19H17N5O2S — CID 8738821

IUPAC4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17N5O2S/c1-12(27-19-21-17(22-23-19)13-7-3-2-4-8-13)18(26)24-11-16(25)20-14-9-5-6-10-15(14)24/h2-10,12H,11H2,1H3,(H,20,25)(H,21,22,23)/t12-/m1/s1
InChIKeyPFFFHQVDGVNZEN-GFCCVEGCSA-N
MW379.45 g/mol
LogP2.94
Rot. Bonds4

About 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8738821) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8738821
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17N5O2S/c1-12(27-19-21-17(22-23-19)13-7-3-2-4-8-13)18(26)24-11-16(25)20-14-9-5-6-10-15(14)24/h2-10,12H,11H2,1H3,(H,20,25)(H,21,22,23)/t12-/m1/s1
InChIKeyPFFFHQVDGVNZEN-GFCCVEGCSA-N
XLogP2.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8740234
3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8738947
4-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7557016
4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7722996
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 35971169
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 8738821) is 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is PFFFHQVDGVNZEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-12(27-19-21-17(22-23-19)13-7-3-2-4-8-13)18(26)24-11-16(25)20-14-9-5-6-10-15(14)24/h2-10,12H,11H2,1H3,(H,20,25)(H,21,22,23)/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 379.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8738821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).