4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H14F2N4O — CID 22516324

IUPAC4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccc(F)c(F)c3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H14F2N4O/c23-17-11-10-15(12-18(17)24)20-25-26-22-27(13-14-6-2-1-3-7-14)21(29)16-8-4-5-9-19(16)28(20)22/h1-12H,13H2
InChIKeyCLMNRFNDQCEWPD-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.04
Rot. Bonds3

About 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516324) has the molecular formula C22H14F2N4O and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516324
Molecular FormulaC22H14F2N4O
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccc(F)c(F)c3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H14F2N4O/c23-17-11-10-15(12-18(17)24)20-25-26-22-27(13-14-6-2-1-3-7-14)21(29)16-8-4-5-9-19(16)28(20)22/h1-12H,13H2
InChIKeyCLMNRFNDQCEWPD-UHFFFAOYSA-N
XLogP4.04
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516324) is 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccc(F)c(F)c3)nnc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CLMNRFNDQCEWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O/c23-17-11-10-15(12-18(17)24)20-25-26-22-27(13-14-6-2-1-3-7-14)21(29)16-8-4-5-9-19(16)28(20)22/h1-12H,13H2.
What are the key properties of 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 388.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).