1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H14N4O — CID 42597296

IUPAC1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3)nnc2n1-c1ccccc1
InChIInChI=1S/C21H14N4O/c26-20-17-13-7-8-14-18(17)25-19(15-9-3-1-4-10-15)22-23-21(25)24(20)16-11-5-2-6-12-16/h1-14H
InChIKeyVHMQEYMFTIIWOO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.70
Rot. Bonds2

About 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42597296) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42597296
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3)nnc2n1-c1ccccc1
InChIInChI=1S/C21H14N4O/c26-20-17-13-7-8-14-18(17)25-19(15-9-3-1-4-10-15)22-23-21(25)24(20)16-11-5-2-6-12-16/h1-14H
InChIKeyVHMQEYMFTIIWOO-UHFFFAOYSA-N
XLogP3.70
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42597296) is 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccccc3)nnc2n1-c1ccccc1.
What is the InChIKey of 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VHMQEYMFTIIWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c26-20-17-13-7-8-14-18(17)25-19(15-9-3-1-4-10-15)22-23-21(25)24(20)16-11-5-2-6-12-16/h1-14H.
What are the key properties of 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 338.37 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42597296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).