3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one

C16H10ClN5O — CID 11120872

IUPAC3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN5O/c17-11-5-7-12(8-6-11)22-15(23)13-3-1-2-4-14(13)20-16(22)21-10-18-9-19-21/h1-10H
InChIKeyXWHPXLAOZUVLEB-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.62
Rot. Bonds2

About 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one

3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one (PubChem CID 11120872) has the molecular formula C16H10ClN5O and a molecular weight of 323.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one
PubChem CID11120872
Molecular FormulaC16H10ClN5O
Molecular Weight323.74 g/mol
Exact Mass323.06
IUPAC Name3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN5O/c17-11-5-7-12(8-6-11)22-15(23)13-3-1-2-4-14(13)20-16(22)21-10-18-9-19-21/h1-10H
InChIKeyXWHPXLAOZUVLEB-UHFFFAOYSA-N
XLogP2.62
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one (CID 11120872) is 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one is O=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The InChIKey is XWHPXLAOZUVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O/c17-11-5-7-12(8-6-11)22-15(23)13-3-1-2-4-14(13)20-16(22)21-10-18-9-19-21/h1-10H.
What are the key properties of 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one has a molecular weight of 323.74 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one is sourced from PubChem (CID 11120872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).