4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate

C17H17N5O4 — CID 173292579

IUPAC4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
SMILESCC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(C)nc3)C(O)=C12.O
InChIInChI=1S/C17H15N5O3.H2O/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20;/h3-9,19,23H,1-2H3;1H2
InChIKeyQQVKLICWWDAGTQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.06
Rot. Bonds2

About 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate

4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate (PubChem CID 173292579) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate.

Molecular Properties

Compound Name4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
PubChem CID173292579
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
SMILESCC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(C)nc3)C(O)=C12.O
InChIInChI=1S/C17H15N5O3.H2O/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20;/h3-9,19,23H,1-2H3;1H2
InChIKeyQQVKLICWWDAGTQ-UHFFFAOYSA-N
XLogP2.06
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The IUPAC name of 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate (CID 173292579) is 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate.
What is the SMILES notation for 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The canonical SMILES for 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate is CC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(C)nc3)C(O)=C12.O.
What is the InChIKey of 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The InChIKey is QQVKLICWWDAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3.H2O/c1-10-7-8-12(9-18-10)20-17(23)16-11(2)15(22(24)25)13-5-3-4-6-14(13)21(16)19-20;/h3-9,19,23H,1-2H3;1H2.
What are the key properties of 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate has a molecular weight of 355.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate is sourced from PubChem (CID 173292579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).