4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22N6O — CID 22609276

IUPAC4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C21H22N6O/c1-22-16-9-10-18-17(13-16)19(28)26(14-15-7-3-2-4-8-15)21-24-23-20(27(18)21)25-11-5-6-12-25/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3
InChIKeyGEALSODDSMVSDA-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.73
Rot. Bonds4

About 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609276) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609276
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C21H22N6O/c1-22-16-9-10-18-17(13-16)19(28)26(14-15-7-3-2-4-8-15)21-24-23-20(27(18)21)25-11-5-6-12-25/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3
InChIKeyGEALSODDSMVSDA-UHFFFAOYSA-N
XLogP2.73
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10156265
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609256
4-benzyl-1-cyclopentyl-7-(methylamino)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10109892
7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609340
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
CID 22609275
1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 57022481
7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609283
4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20755137
7-bromo-4-[(E)-3-phenylprop-2-enyl]-1-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10205071
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
7-chloro-4-methyl-1-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609387
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609276) is 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CNc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21.
What is the InChIKey of 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GEALSODDSMVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-22-16-9-10-18-17(13-16)19(28)26(14-15-7-3-2-4-8-15)21-24-23-20(27(18)21)25-11-5-6-12-25/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3.
What are the key properties of 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 374.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).