3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one

C18H14ClN5O — CID 1046867

IUPAC3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one
SMILESCCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIInChI=1S/C18H14ClN5O/c1-2-23-11-15(17(25)14-5-3-4-6-16(14)23)18-20-21-22-24(18)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3
InChIKeyXBEVAELZLHWWMI-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.32
Rot. Bonds3

About 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one

3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one (PubChem CID 1046867) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one
PubChem CID1046867
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one
SMILESCCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIInChI=1S/C18H14ClN5O/c1-2-23-11-15(17(25)14-5-3-4-6-16(14)23)18-20-21-22-24(18)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3
InChIKeyXBEVAELZLHWWMI-UHFFFAOYSA-N
XLogP3.32
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one?
The IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one (CID 1046867) is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one is CCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21.
What is the InChIKey of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one?
The InChIKey is XBEVAELZLHWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-2-23-11-15(17(25)14-5-3-4-6-16(14)23)18-20-21-22-24(18)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one?
3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one has a molecular weight of 351.80 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-1-ethylquinolin-4-one is sourced from PubChem (CID 1046867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).