4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide

C19H20N4O2 — CID 70284503

IUPAC4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
SMILESCc1nc2ccccc2[n+]2[nH]n(-c3ccc(C(C)C)cc3)c(=O)c12.[OH-]
InChIInChI=1S/C19H18N4O.H2O/c1-12(2)14-8-10-15(11-9-14)22-19(24)18-13(3)20-16-6-4-5-7-17(16)23(18)21-22;/h4-12H,1-3H3;1H2
InChIKeyDXDHPZNLFPVNIH-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.71
Rot. Bonds2

About 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide

4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide (PubChem CID 70284503) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide.

Molecular Properties

Compound Name4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
PubChem CID70284503
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
SMILESCc1nc2ccccc2[n+]2[nH]n(-c3ccc(C(C)C)cc3)c(=O)c12.[OH-]
InChIInChI=1S/C19H18N4O.H2O/c1-12(2)14-8-10-15(11-9-14)22-19(24)18-13(3)20-16-6-4-5-7-17(16)23(18)21-22;/h4-12H,1-3H3;1H2
InChIKeyDXDHPZNLFPVNIH-UHFFFAOYSA-N
XLogP2.71
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The IUPAC name of 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide (CID 70284503) is 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide.
What is the SMILES notation for 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The canonical SMILES for 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide is Cc1nc2ccccc2[n+]2[nH]n(-c3ccc(C(C)C)cc3)c(=O)c12.[OH-].
What is the InChIKey of 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The InChIKey is DXDHPZNLFPVNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.H2O/c1-12(2)14-8-10-15(11-9-14)22-19(24)18-13(3)20-16-6-4-5-7-17(16)23(18)21-22;/h4-12H,1-3H3;1H2.
What are the key properties of 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide has a molecular weight of 336.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propan-2-ylphenyl)-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide is sourced from PubChem (CID 70284503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).