2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C18H15N5O — CID 135351024

IUPAC2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nnc3n2CCC3)n1
InChIInChI=1S/C18H15N5O/c24-18-13-6-2-1-5-12(13)11-23(18)15-8-3-7-14(19-15)17-21-20-16-9-4-10-22(16)17/h1-3,5-8H,4,9-11H2
InChIKeyUIGRHAZMTBWLMV-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.45
Rot. Bonds2

About 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 135351024) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID135351024
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nnc3n2CCC3)n1
InChIInChI=1S/C18H15N5O/c24-18-13-6-2-1-5-12(13)11-23(18)15-8-3-7-14(19-15)17-21-20-16-9-4-10-22(16)17/h1-3,5-8H,4,9-11H2
InChIKeyUIGRHAZMTBWLMV-UHFFFAOYSA-N
XLogP2.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 135351024) is 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-c2nnc3n2CCC3)n1.
What is the InChIKey of 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is UIGRHAZMTBWLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c24-18-13-6-2-1-5-12(13)11-23(18)15-8-3-7-14(19-15)17-21-20-16-9-4-10-22(16)17/h1-3,5-8H,4,9-11H2.
What are the key properties of 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 317.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 135351024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).