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

C21H21N5O2S — CID 8740234

IUPAC4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C21H21N5O2S/c1-3-14-8-10-15(11-9-14)19-23-21(25-24-19)29-13(2)20(28)26-12-18(27)22-16-6-4-5-7-17(16)26/h4-11,13H,3,12H2,1-2H3,(H,22,27)(H,23,24,25)/t13-/m0/s1
InChIKeyOCMDJEQZXZGABQ-ZDUSSCGKSA-N
MW407.50 g/mol
LogP3.50
Rot. Bonds5

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

4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8740234) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8740234
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C21H21N5O2S/c1-3-14-8-10-15(11-9-14)19-23-21(25-24-19)29-13(2)20(28)26-12-18(27)22-16-6-4-5-7-17(16)26/h4-11,13H,3,12H2,1-2H3,(H,22,27)(H,23,24,25)/t13-/m0/s1
InChIKeyOCMDJEQZXZGABQ-ZDUSSCGKSA-N
XLogP3.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821
4-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7557016
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7538143
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 35971169
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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7722996
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
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-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 8740234) is 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is CCc1ccc(-c2nc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n[nH]2)cc1.
What is the InChIKey of 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is OCMDJEQZXZGABQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-3-14-8-10-15(11-9-14)19-23-21(25-24-19)29-13(2)20(28)26-12-18(27)22-16-6-4-5-7-17(16)26/h4-11,13H,3,12H2,1-2H3,(H,22,27)(H,23,24,25)/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 407.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8740234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).