5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C18H14BrN5O — CID 140925384

IUPAC5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H14BrN5O/c19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13/h1-4,7-8,10,13H,5-6,9H2
InChIKeyIEHSGQBPAGTUGD-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.60
Rot. Bonds3

About 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 140925384) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID140925384
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC Name5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H14BrN5O/c19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13/h1-4,7-8,10,13H,5-6,9H2
InChIKeyIEHSGQBPAGTUGD-UHFFFAOYSA-N
XLogP3.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
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
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
5-(4-Bromophenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111185
Preparation of 2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-5-fluoro-6-(pyridin-3-yl)isoindolin-1-one
CID 135351066

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 140925384) is 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is IEHSGQBPAGTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O/c19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13/h1-4,7-8,10,13H,5-6,9H2.
What are the key properties of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 396.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 140925384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).