7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one

C17H12ClN3O — CID 21488623

IUPAC7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)C2=O
InChIInChI=1S/C17H12ClN3O/c1-10-19-20-17-16(22)15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)21(10)17/h2-9,15H,1H3
InChIKeyFQDHDAWOCVPHMU-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.56
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one

7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one (PubChem CID 21488623) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one
PubChem CID21488623
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)C2=O
InChIInChI=1S/C17H12ClN3O/c1-10-19-20-17-16(22)15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)21(10)17/h2-9,15H,1H3
InChIKeyFQDHDAWOCVPHMU-UHFFFAOYSA-N
XLogP3.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940
7-Chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 162647396
7-Chloro-1-cyclohexyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 162663692
1-[5-[[(4R)-8-chloro-6-(3-ethyl-2-methylphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-4H-pyrazol-3-yl]pentan-3-one
CID 145505706
8-Chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
CID 154638551
8-Chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
CID 162461682
1-[4-(8-Chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 11270862
5-chloro-2-(3-bromo-5-methyl-4H-1,2,4-triazol-4-yl)benzophenone
CID 12246017
5-Chloro-2-[3-(iodomethyl)-5-methyl-4H-1,2,4-triazol-4-yl]benzophenone
CID 21488616
[2-[3-(Bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone
CID 21488681
1-methyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one
CID 89315355
1-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]propan-2-one
CID 126606349

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one (CID 21488623) is 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)C2=O.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one?
The InChIKey is FQDHDAWOCVPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-10-19-20-17-16(22)15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)21(10)17/h2-9,15H,1H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one?
7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one has a molecular weight of 309.76 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one is sourced from PubChem (CID 21488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).