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

C19H14N6O — CID 121433093

IUPACN-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESc1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2ccoc2c1
InChIInChI=1S/C19H14N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-9,11-12H,10H2,(H,21,22)
InChIKeyITXKZEROEOVKAH-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.54
Rot. Bonds4

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

N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433093) 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-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433093
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESc1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2ccoc2c1
InChIInChI=1S/C19H14N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-9,11-12H,10H2,(H,21,22)
InChIKeyITXKZEROEOVKAH-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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433093) is N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2ccoc2c1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is ITXKZEROEOVKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)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-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-pyridin-4-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-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).