N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C18H22N4O — CID 71929323

IUPACN-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCc1ccc2oc(CNC(C)c3nnc4n3CCCC4)cc2c1
InChIInChI=1S/C18H22N4O/c1-12-6-7-16-14(9-12)10-15(23-16)11-19-13(2)18-21-20-17-5-3-4-8-22(17)18/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3
InChIKeyHVIMAAPXWBLEDG-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.52
Rot. Bonds4

About N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 71929323) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID71929323
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCc1ccc2oc(CNC(C)c3nnc4n3CCCC4)cc2c1
InChIInChI=1S/C18H22N4O/c1-12-6-7-16-14(9-12)10-15(23-16)11-19-13(2)18-21-20-17-5-3-4-8-22(17)18/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3
InChIKeyHVIMAAPXWBLEDG-UHFFFAOYSA-N
XLogP3.52
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine 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-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 71929323) is N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is Cc1ccc2oc(CNC(C)c3nnc4n3CCCC4)cc2c1.
What is the InChIKey of N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is HVIMAAPXWBLEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-6-7-16-14(9-12)10-15(23-16)11-19-13(2)18-21-20-17-5-3-4-8-22(17)18/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3.
What are the key properties of N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 310.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 71929323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).