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

C23H18N6O — CID 135351043

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccncc3)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C23H18N6O/c30-23-19-12-16(15-8-10-24-11-9-15)4-5-17(19)13-28(23)21-3-1-2-20(26-21)22-27-25-14-29(22)18-6-7-18/h1-5,8-12,14,18H,6-7,13H2
InChIKeyGJQZLSTUXBSYKO-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.90
Rot. Bonds4

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

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one (PubChem CID 135351043) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one
PubChem CID135351043
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccncc3)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C23H18N6O/c30-23-19-12-16(15-8-10-24-11-9-15)4-5-17(19)13-28(23)21-3-1-2-20(26-21)22-27-25-14-29(22)18-6-7-18/h1-5,8-12,14,18H,6-7,13H2
InChIKeyGJQZLSTUXBSYKO-UHFFFAOYSA-N
XLogP3.90
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one (CID 135351043) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one is O=C1c2cc(-c3ccncc3)ccc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one?
The InChIKey is GJQZLSTUXBSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c30-23-19-12-16(15-8-10-24-11-9-15)4-5-17(19)13-28(23)21-3-1-2-20(26-21)22-27-25-14-29(22)18-6-7-18/h1-5,8-12,14,18H,6-7,13H2.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one has a molecular weight of 394.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 135351043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).