methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate

C17H11ClN4O2 — CID 88850316

IUPACmethyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccc3nn(-c4ccccc4)nc3c12
InChIInChI=1S/C17H11ClN4O2/c1-24-17(23)11-9-14(18)19-12-7-8-13-16(15(11)12)21-22(20-13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyONGBTQCHVNQNGH-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.41
Rot. Bonds2

About methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate

methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate (PubChem CID 88850316) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate
PubChem CID88850316
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Namemethyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccc3nn(-c4ccccc4)nc3c12
InChIInChI=1S/C17H11ClN4O2/c1-24-17(23)11-9-14(18)19-12-7-8-13-16(15(11)12)21-22(20-13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyONGBTQCHVNQNGH-UHFFFAOYSA-N
XLogP3.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate?
The IUPAC name of methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate (CID 88850316) is methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate?
The canonical SMILES for methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate is COC(=O)c1cc(Cl)nc2ccc3nn(-c4ccccc4)nc3c12.
What is the InChIKey of methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate?
The InChIKey is ONGBTQCHVNQNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c1-24-17(23)11-9-14(18)19-12-7-8-13-16(15(11)12)21-22(20-13)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate?
methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate has a molecular weight of 338.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-phenyltriazolo[4,5-f]quinoline-9-carboxylate is sourced from PubChem (CID 88850316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).