4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H16N4O — CID 20755137

IUPAC4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(C)n21
InChIInChI=1S/C18H16N4O/c1-12-8-9-16-15(10-12)17(23)21(11-14-6-4-3-5-7-14)18-20-19-13(2)22(16)18/h3-10H,11H2,1-2H3
InChIKeyNJMNRTRYUBHUPY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.71
Rot. Bonds2

About 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20755137) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID20755137
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(C)n21
InChIInChI=1S/C18H16N4O/c1-12-8-9-16-15(10-12)17(23)21(11-14-6-4-3-5-7-14)18-20-19-13(2)22(16)18/h3-10H,11H2,1-2H3
InChIKeyNJMNRTRYUBHUPY-UHFFFAOYSA-N
XLogP2.71
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-benzyl-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl)-N-cyclopentylformamide
CID 22711999
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
(4-benzyl-1-bromo-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-7-yl) 4-methylbenzenesulfonate
CID 142653125
2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid
CID 22609296
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609276
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609256
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
4-benzyl-1-cyclopentyl-7-(methylamino)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10109892
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609283

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20755137) is 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(C)n21.
What is the InChIKey of 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NJMNRTRYUBHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-8-9-16-15(10-12)17(23)21(11-14-6-4-3-5-7-14)18-20-19-13(2)22(16)18/h3-10H,11H2,1-2H3.
What are the key properties of 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 304.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20755137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).