N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C19H14N6O — CID 121433103

IUPACN-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESc1cncc(-c2cnc(NCc3cccc4occc34)n3cnnc23)c1
InChIInChI=1S/C19H14N6O/c1-3-14(15-6-8-26-17(15)5-1)10-21-19-22-11-16(13-4-2-7-20-9-13)18-24-23-12-25(18)19/h1-9,11-12H,10H2,(H,21,22)
InChIKeyJDURFLRZRIOZKA-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.54
Rot. Bonds4

About N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433103) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433103
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESc1cncc(-c2cnc(NCc3cccc4occc34)n3cnnc23)c1
InChIInChI=1S/C19H14N6O/c1-3-14(15-6-8-26-17(15)5-1)10-21-19-22-11-16(13-4-2-7-20-9-13)18-24-23-12-25(18)19/h1-9,11-12H,10H2,(H,21,22)
InChIKeyJDURFLRZRIOZKA-UHFFFAOYSA-N
XLogP3.54
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine 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 N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433103) is N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is c1cncc(-c2cnc(NCc3cccc4occc34)n3cnnc23)c1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is JDURFLRZRIOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c1-3-14(15-6-8-26-17(15)5-1)10-21-19-22-11-16(13-4-2-7-20-9-13)18-24-23-12-25(18)19/h1-9,11-12H,10H2,(H,21,22).
What are the key properties of N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 342.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-4-ylmethyl)-8-pyridin-3-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).