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

C16H14ClN5O4 — CID 173291959

IUPAC2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
SMILESCC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(Cl)nc3)C(O)=C12.O
InChIInChI=1S/C16H12ClN5O3.H2O/c1-9-14(22(24)25)11-4-2-3-5-12(11)21-15(9)16(23)20(19-21)10-6-7-13(17)18-8-10;/h2-8,19,23H,1H3;1H2
InChIKeyLRSIHLAUCRSMOU-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.40
Rot. Bonds2

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

2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate (PubChem CID 173291959) has the molecular formula C16H14ClN5O4 and a molecular weight of 375.77 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
PubChem CID173291959
Molecular FormulaC16H14ClN5O4
Molecular Weight375.77 g/mol
Exact Mass375.07
IUPAC Name2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
SMILESCC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(Cl)nc3)C(O)=C12.O
InChIInChI=1S/C16H12ClN5O3.H2O/c1-9-14(22(24)25)11-4-2-3-5-12(11)21-15(9)16(23)20(19-21)10-6-7-13(17)18-8-10;/h2-8,19,23H,1H3;1H2
InChIKeyLRSIHLAUCRSMOU-UHFFFAOYSA-N
XLogP2.40
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(Z)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-2-methylaniline
CID 76322339
2-(6-chloro-3-pyridinyl)-9-fluoro-1-oxido-4,5-dihydro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol
CID 88253597
2-(6-chloro-3-pyridinyl)-9-fluoro-4-methyl-1-oxido-4,5-dihydro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol
CID 88253624
2-(6-chloro-3-pyridinyl)-9-fluoro-1H-triazolo[1,5-a]quinolin-3-ol
CID 88254145
5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-3-ol
CID 70282995
9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-3-ol
CID 70283323
9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-3-ol
CID 70287044
9-fluoro-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol
CID 88253181
2-(6-chloro-3-pyridinyl)-9-fluoro-4-methyl-1H-triazolo[1,5-a]quinolin-3-ol
CID 88253490
2-(6-Chloro-3-pyridinyl)-9-fluoro-1-hydroxy-4,5-dihydrotriazolo[1,5-a]quinolin-3-olate
CID 88253598
2-(6-chloro-3-pyridinyl)-9-fluoro-4,5-dihydro-1H-triazolo[1,5-a]quinolin-3-ol
CID 88253601
2-(6-Chloro-3-pyridinyl)-9-fluoro-1-hydroxy-4-methyl-4,5-dihydrotriazolo[1,5-a]quinolin-3-olate
CID 88253625

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate (CID 173291959) is 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate is CC1=C([N+](=O)[O-])c2ccccc2N2NN(c3ccc(Cl)nc3)C(O)=C12.O.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
The InChIKey is LRSIHLAUCRSMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3.H2O/c1-9-14(22(24)25)11-4-2-3-5-12(11)21-15(9)16(23)20(19-21)10-6-7-13(17)18-8-10;/h2-8,19,23H,1H3;1H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate?
2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate has a molecular weight of 375.77 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate is sourced from PubChem (CID 173291959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).