4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22N6O — CID 70084485

IUPAC4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNC1CCCN1c1ccc2c(=O)n(Cc3ccccc3)c3nncn3c2c1
InChIInChI=1S/C21H22N6O/c1-22-19-8-5-11-25(19)16-9-10-17-18(12-16)27-14-23-24-21(27)26(20(17)28)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19,22H,5,8,11,13H2,1H3
InChIKeyYAULOINBKVUURR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.24
Rot. Bonds4

About 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 70084485) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID70084485
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNC1CCCN1c1ccc2c(=O)n(Cc3ccccc3)c3nncn3c2c1
InChIInChI=1S/C21H22N6O/c1-22-19-8-5-11-25(19)16-9-10-17-18(12-16)27-14-23-24-21(27)26(20(17)28)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19,22H,5,8,11,13H2,1H3
InChIKeyYAULOINBKVUURR-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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
6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 56635490
1-benzyl-N-methylpyrrolidin-2-amine;hydrochloride
CID 172758906
4-benzyl-1-cyclopentyl-7-(methylamino)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10109892
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609276
12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301980
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
1-benzyl-N-methylazetidin-2-amine
CID 57429452
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-cyclohexylacetamide
CID 50768877
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609256
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3227880

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 70084485) is 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CNC1CCCN1c1ccc2c(=O)n(Cc3ccccc3)c3nncn3c2c1.
What is the InChIKey of 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YAULOINBKVUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-22-19-8-5-11-25(19)16-9-10-17-18(12-16)27-14-23-24-21(27)26(20(17)28)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19,22H,5,8,11,13H2,1H3.
What are the key properties of 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 374.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 70084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).