[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C23H17N5O2 — CID 135550931

IUPAC[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(Nc3ccc(O)cc3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C23H17N5O2/c1-14-26-27-23-22(24-17-8-10-18(29)11-9-17)25-19-12-7-16(13-20(19)28(14)23)21(30)15-5-3-2-4-6-15/h2-13,29H,1H3,(H,24,25)
InChIKeyHPWJKSZOOVTZBD-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.27
Rot. Bonds4

About [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 135550931) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID135550931
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(Nc3ccc(O)cc3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C23H17N5O2/c1-14-26-27-23-22(24-17-8-10-18(29)11-9-17)25-19-12-7-16(13-20(19)28(14)23)21(30)15-5-3-2-4-6-15/h2-13,29H,1H3,(H,24,25)
InChIKeyHPWJKSZOOVTZBD-UHFFFAOYSA-N
XLogP4.27
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 135550931) is [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is Cc1nnc2c(Nc3ccc(O)cc3)nc3ccc(C(=O)c4ccccc4)cc3n12.
What is the InChIKey of [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is HPWJKSZOOVTZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-14-26-27-23-22(24-17-8-10-18(29)11-9-17)25-19-12-7-16(13-20(19)28(14)23)21(30)15-5-3-2-4-6-15/h2-13,29H,1H3,(H,24,25).
What are the key properties of [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 395.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 135550931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).