8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C19H15ClN6O — CID 121433054

IUPAC8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESClc1ccncc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12
InChIInChI=1S/C19H15ClN6O/c20-16-4-6-21-9-14(16)15-10-23-19(26-11-24-25-18(15)26)22-8-12-2-1-3-17-13(12)5-7-27-17/h1-4,6,9-11H,5,7-8H2,(H,22,23)
InChIKeyZQBHCGPYAWEMIS-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.39
Rot. Bonds4

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

8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433054) has the molecular formula C19H15ClN6O and a molecular weight of 378.82 g/mol. Its IUPAC name is 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433054
Molecular FormulaC19H15ClN6O
Molecular Weight378.82 g/mol
Exact Mass378.10
IUPAC Name8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESClc1ccncc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12
InChIInChI=1S/C19H15ClN6O/c20-16-4-6-21-9-14(16)15-10-23-19(26-11-24-25-18(15)26)22-8-12-2-1-3-17-13(12)5-7-27-17/h1-4,6,9-11H,5,7-8H2,(H,22,23)
InChIKeyZQBHCGPYAWEMIS-UHFFFAOYSA-N
XLogP3.39
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433054) is 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Clc1ccncc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is ZQBHCGPYAWEMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O/c20-16-4-6-21-9-14(16)15-10-23-19(26-11-24-25-18(15)26)22-8-12-2-1-3-17-13(12)5-7-27-17/h1-4,6,9-11H,5,7-8H2,(H,22,23).
What are the key properties of 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 378.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-pyridinyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).