methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate

C17H12N4O2 — CID 152544816

IUPACmethyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3c3n[nH]nc23)cc1
InChIInChI=1S/C17H12N4O2/c1-23-17(22)11-8-6-10(7-9-11)14-16-15(19-21-20-16)12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,19,20,21)
InChIKeyYMGJVUSMLKEVQE-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.96
Rot. Bonds2

About methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate

methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate (PubChem CID 152544816) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
PubChem CID152544816
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Namemethyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3c3n[nH]nc23)cc1
InChIInChI=1S/C17H12N4O2/c1-23-17(22)11-8-6-10(7-9-11)14-16-15(19-21-20-16)12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,19,20,21)
InChIKeyYMGJVUSMLKEVQE-UHFFFAOYSA-N
XLogP2.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate
CID 11759049
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate (CID 152544816) is methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate is COC(=O)c1ccc(-c2nc3ccccc3c3n[nH]nc23)cc1.
What is the InChIKey of methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate?
The InChIKey is YMGJVUSMLKEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-23-17(22)11-8-6-10(7-9-11)14-16-15(19-21-20-16)12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,19,20,21).
What are the key properties of methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate?
methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate has a molecular weight of 304.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate is sourced from PubChem (CID 152544816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).