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

C20H20N6O — CID 22609256

IUPAC7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C20H20N6O/c21-15-8-9-17-16(12-15)18(27)25(13-14-6-2-1-3-7-14)20-23-22-19(26(17)20)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11,13,21H2
InChIKeyBRBDBNSGYQNXCF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.27
Rot. Bonds3

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

7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609256) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609256
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C20H20N6O/c21-15-8-9-17-16(12-15)18(27)25(13-14-6-2-1-3-7-14)20-23-22-19(26(17)20)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11,13,21H2
InChIKeyBRBDBNSGYQNXCF-UHFFFAOYSA-N
XLogP2.27
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609256) is 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Nc1ccc2c(c1)c(=O)n(Cc1ccccc1)c1nnc(N3CCCC3)n21.
What is the InChIKey of 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BRBDBNSGYQNXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c21-15-8-9-17-16(12-15)18(27)25(13-14-6-2-1-3-7-14)20-23-22-19(26(17)20)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11,13,21H2.
What are the key properties of 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 360.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).