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

C18H14BrN5O — CID 146603472

IUPAC6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2cc(Br)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H14BrN5O/c19-12-5-4-11-9-23(18(25)14(11)8-12)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13/h1-5,8,10,13H,6-7,9H2
InChIKeyLRWONVMWTRMYHQ-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.60
Rot. Bonds3

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

6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 146603472) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID146603472
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC Name6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2cc(Br)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H14BrN5O/c19-12-5-4-11-9-23(18(25)14(11)8-12)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13/h1-5,8,10,13H,6-7,9H2
InChIKeyLRWONVMWTRMYHQ-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 146603472) is 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is O=C1c2cc(Br)ccc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is LRWONVMWTRMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O/c19-12-5-4-11-9-23(18(25)14(11)8-12)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13/h1-5,8,10,13H,6-7,9H2.
What are the key properties of 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-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 6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).