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

C18H16BrN5O — CID 137435774

IUPAC5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3cc(Br)ccc3C2=O)n1
InChIInChI=1S/C18H16BrN5O/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-8-13(19)6-7-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3
InChIKeyPOJKZTTVMDZHRN-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.84
Rot. Bonds3

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

5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 137435774) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID137435774
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC Name5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3cc(Br)ccc3C2=O)n1
InChIInChI=1S/C18H16BrN5O/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-8-13(19)6-7-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3
InChIKeyPOJKZTTVMDZHRN-UHFFFAOYSA-N
XLogP3.84
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(dimethylamino)-4-((methylamino)methyl)-2-(6-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1H,2H,3H-pyrrolo(3,4-c)pyridin-1-one
CID 146572046
2-[2-(4-bromophenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 44197010
US11142525, Example 63
CID 146572106
US11684616, Example 140
CID 157026830
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-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 137435774) is 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3cc(Br)ccc3C2=O)n1.
What is the InChIKey of 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is POJKZTTVMDZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-8-13(19)6-7-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 398.26 g/mol, XLogP of 3.84, 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-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 137435774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).