2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H15N3O2 — CID 115629334

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CC2OCCc3ccccc32)nc2ccccn12
InChIInChI=1S/C16H15N3O2/c20-16-18-9-4-3-7-15(18)17-19(16)11-14-13-6-2-1-5-12(13)8-10-21-14/h1-7,9,14H,8,10-11H2
InChIKeySWRILLIHYSZMOE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.81
Rot. Bonds2

About 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 115629334) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID115629334
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CC2OCCc3ccccc32)nc2ccccn12
InChIInChI=1S/C16H15N3O2/c20-16-18-9-4-3-7-15(18)17-19(16)11-14-13-6-2-1-5-12(13)8-10-21-14/h1-7,9,14H,8,10-11H2
InChIKeySWRILLIHYSZMOE-UHFFFAOYSA-N
XLogP1.81
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 115629334) is 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CC2OCCc3ccccc32)nc2ccccn12.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SWRILLIHYSZMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-16-18-9-4-3-7-15(18)17-19(16)11-14-13-6-2-1-5-12(13)8-10-21-14/h1-7,9,14H,8,10-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 281.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 115629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).