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

C18H16BrN5O — CID 137435710

IUPAC6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(Br)cc3C2=O)n1
InChIInChI=1S/C18H16BrN5O/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-6-7-13(19)8-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3
InChIKeyAPBNIYYYIDRWLG-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.84
Rot. Bonds3

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

6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 137435710) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID137435710
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC Name6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(Br)cc3C2=O)n1
InChIInChI=1S/C18H16BrN5O/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-6-7-13(19)8-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3
InChIKeyAPBNIYYYIDRWLG-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 137435710) is 6-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 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(Br)cc3C2=O)n1.
What is the InChIKey of 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is APBNIYYYIDRWLG-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)23-9-12-6-7-13(19)8-14(12)18(23)25/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-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 6-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 137435710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).