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

C19H17N5O2 — CID 135351035

IUPAC2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nnc3n2[C@H](CO)CC3)n1
InChIInChI=1S/C19H17N5O2/c25-11-13-8-9-17-21-22-18(24(13)17)15-6-3-7-16(20-15)23-10-12-4-1-2-5-14(12)19(23)26/h1-7,13,25H,8-11H2/t13-/m0/s1
InChIKeyYJSPLUSJZXTRDN-ZDUSSCGKSA-N
MW347.38 g/mol
LogP1.98
Rot. Bonds3

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

2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 135351035) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[6-[(5S)-5-(hydroxymethyl)-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-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID135351035
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nnc3n2[C@H](CO)CC3)n1
InChIInChI=1S/C19H17N5O2/c25-11-13-8-9-17-21-22-18(24(13)17)15-6-3-7-16(20-15)23-10-12-4-1-2-5-14(12)19(23)26/h1-7,13,25H,8-11H2/t13-/m0/s1
InChIKeyYJSPLUSJZXTRDN-ZDUSSCGKSA-N
XLogP1.98
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
US11684616, Example 29
CID 157026875
US11684616, Example 33
CID 157026899
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134136917
2-[6-[4-[(2S)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134137951
3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile
CID 134140640
2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134141475
2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134144068
2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134145185
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134145495
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134155797
US11142525, Example 183
CID 146610509

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5S)-5-(hydroxymethyl)-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-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 135351035) is 2-[6-[(5S)-5-(hydroxymethyl)-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-[(5S)-5-(hydroxymethyl)-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-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-c2nnc3n2[C@H](CO)CC3)n1.
What is the InChIKey of 2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is YJSPLUSJZXTRDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N5O2/c25-11-13-8-9-17-21-22-18(24(13)17)15-6-3-7-16(20-15)23-10-12-4-1-2-5-14(12)19(23)26/h1-7,13,25H,8-11H2/t13-/m0/s1.
What are the key properties of 2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[6-[(5S)-5-(hydroxymethyl)-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 347.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5S)-5-(hydroxymethyl)-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 135351035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).