2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate

C15H14ClN5O2 — CID 173292231

IUPAC2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
SMILESCC1=C2C(=O)N(c3ccc(Cl)nc3)NN2c2ccccc2N1.O
InChIInChI=1S/C15H12ClN5O.H2O/c1-9-14-15(22)20(10-6-7-13(16)17-8-10)19-21(14)12-5-3-2-4-11(12)18-9;/h2-8,18-19H,1H3;1H2
InChIKeyWNAHXQPLXQAIMZ-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.84
Rot. Bonds1

About 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate

2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate (PubChem CID 173292231) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
PubChem CID173292231
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
SMILESCC1=C2C(=O)N(c3ccc(Cl)nc3)NN2c2ccccc2N1.O
InChIInChI=1S/C15H12ClN5O.H2O/c1-9-14-15(22)20(10-6-7-13(16)17-8-10)19-21(14)12-5-3-2-4-11(12)18-9;/h2-8,18-19H,1H3;1H2
InChIKeyWNAHXQPLXQAIMZ-UHFFFAOYSA-N
XLogP1.84
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate (CID 173292231) is 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate is CC1=C2C(=O)N(c3ccc(Cl)nc3)NN2c2ccccc2N1.O.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The InChIKey is WNAHXQPLXQAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O.H2O/c1-9-14-15(22)20(10-6-7-13(16)17-8-10)19-21(14)12-5-3-2-4-11(12)18-9;/h2-8,18-19H,1H3;1H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate has a molecular weight of 331.76 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate is sourced from PubChem (CID 173292231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).