2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide

C18H21N5O4 — CID 22160368

IUPAC2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide
SMILESCCON(OCC)C(=O)Cc1cc(=O)n2[nH]c(Cc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5O4/c1-3-26-23(27-4-2)17(25)12-14-11-16(24)22-18(19-14)20-15(21-22)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,21)
InChIKeyYSQVOGXNEFNPBI-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.28
Rot. Bonds8

About 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide

2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide (PubChem CID 22160368) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide.

Molecular Properties

Compound Name2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide
PubChem CID22160368
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide
SMILESCCON(OCC)C(=O)Cc1cc(=O)n2[nH]c(Cc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5O4/c1-3-26-23(27-4-2)17(25)12-14-11-16(24)22-18(19-14)20-15(21-22)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,21)
InChIKeyYSQVOGXNEFNPBI-UHFFFAOYSA-N
XLogP1.28
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide?
The IUPAC name of 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide (CID 22160368) is 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide.
What is the SMILES notation for 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide?
The canonical SMILES for 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide is CCON(OCC)C(=O)Cc1cc(=O)n2[nH]c(Cc3ccccc3)nc2n1.
What is the InChIKey of 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide?
The InChIKey is YSQVOGXNEFNPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-26-23(27-4-2)17(25)12-14-11-16(24)22-18(19-14)20-15(21-22)10-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide?
2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide has a molecular weight of 371.40 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-diethoxyacetamide is sourced from PubChem (CID 22160368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).