3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one

C15H9ClN4O — CID 135577952

IUPAC3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
SMILESO=c1[nH]c2ccccc2c2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C15H9ClN4O/c16-10-7-5-9(6-8-10)13-18-19-14-11-3-1-2-4-12(11)17-15(21)20(13)14/h1-8H,(H,17,21)
InChIKeyKHIXIBPQAQDGDJ-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.89
Rot. Bonds1

About 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one

3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one (PubChem CID 135577952) has the molecular formula C15H9ClN4O and a molecular weight of 296.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
PubChem CID135577952
Molecular FormulaC15H9ClN4O
Molecular Weight296.72 g/mol
Exact Mass296.05
IUPAC Name3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
SMILESO=c1[nH]c2ccccc2c2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C15H9ClN4O/c16-10-7-5-9(6-8-10)13-18-19-14-11-3-1-2-4-12(11)17-15(21)20(13)14/h1-8H,(H,17,21)
InChIKeyKHIXIBPQAQDGDJ-UHFFFAOYSA-N
XLogP2.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one (CID 135577952) is 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one is O=c1[nH]c2ccccc2c2nnc(-c3ccc(Cl)cc3)n12.
What is the InChIKey of 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
The InChIKey is KHIXIBPQAQDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O/c16-10-7-5-9(6-8-10)13-18-19-14-11-3-1-2-4-12(11)17-15(21)20(13)14/h1-8H,(H,17,21).
What are the key properties of 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one?
3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one has a molecular weight of 296.72 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one is sourced from PubChem (CID 135577952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).