3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one

C20H20N6O2 — CID 86928831

IUPAC3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H20N6O2/c1-20(2)19(28)24-16-5-3-4-6-17(16)26(20)18(27)11-22-14-7-9-15(10-8-14)25-13-21-12-23-25/h3-10,12-13,22H,11H2,1-2H3,(H,24,28)
InChIKeyVCMJMHNXLWXMDG-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.44
Rot. Bonds4

About 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one (PubChem CID 86928831) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one
PubChem CID86928831
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H20N6O2/c1-20(2)19(28)24-16-5-3-4-6-17(16)26(20)18(27)11-22-14-7-9-15(10-8-14)25-13-21-12-23-25/h3-10,12-13,22H,11H2,1-2H3,(H,24,28)
InChIKeyVCMJMHNXLWXMDG-UHFFFAOYSA-N
XLogP2.44
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 55795898
4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9307521
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
N-(4-chlorophenyl)-2-[[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-methylamino]acetamide
CID 9166583
ethyl N-[2-[[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8799774
3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 4826762
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4855505
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 6213330

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one (CID 86928831) is 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CNc1ccc(-n2cncn2)cc1.
What is the InChIKey of 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one?
The InChIKey is VCMJMHNXLWXMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-20(2)19(28)24-16-5-3-4-6-17(16)26(20)18(27)11-22-14-7-9-15(10-8-14)25-13-21-12-23-25/h3-10,12-13,22H,11H2,1-2H3,(H,24,28).
What are the key properties of 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one has a molecular weight of 376.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[4-(1,2,4-triazol-1-yl)anilino]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 86928831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).