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

C19H17N5O — CID 135351026

IUPAC2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC1CCc2nnc(-c3cccc(N4Cc5ccccc5C4=O)n3)n21
InChIInChI=1S/C19H17N5O/c1-12-9-10-17-21-22-18(24(12)17)15-7-4-8-16(20-15)23-11-13-5-2-3-6-14(13)19(23)25/h2-8,12H,9-11H2,1H3
InChIKeyJHXGRCVWBSONFR-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.01
Rot. Bonds2

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

2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 135351026) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[6-(5-methyl-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-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID135351026
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC1CCc2nnc(-c3cccc(N4Cc5ccccc5C4=O)n3)n21
InChIInChI=1S/C19H17N5O/c1-12-9-10-17-21-22-18(24(12)17)15-7-4-8-16(20-15)23-11-13-5-2-3-6-14(13)19(23)25/h2-8,12H,9-11H2,1H3
InChIKeyJHXGRCVWBSONFR-UHFFFAOYSA-N
XLogP3.01
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-methyl-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-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 135351026) is 2-[6-(5-methyl-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-(5-methyl-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-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC1CCc2nnc(-c3cccc(N4Cc5ccccc5C4=O)n3)n21.
What is the InChIKey of 2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is JHXGRCVWBSONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-12-9-10-17-21-22-18(24(12)17)15-7-4-8-16(20-15)23-11-13-5-2-3-6-14(13)19(23)25/h2-8,12H,9-11H2,1H3.
What are the key properties of 2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
2-[6-(5-methyl-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 331.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-methyl-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 135351026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).