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

C20H20N6O — CID 135351048

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one
SMILESCCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O
InChIInChI=1S/C20H20N6O/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3
InChIKeyGDKMFUAQNSAQQU-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.27
Rot. Bonds5

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

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one (PubChem CID 135351048) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one
PubChem CID135351048
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one
SMILESCCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O
InChIInChI=1S/C20H20N6O/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3
InChIKeyGDKMFUAQNSAQQU-UHFFFAOYSA-N
XLogP3.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
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]-5-(ethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one (CID 135351048) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one is CCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one?
The InChIKey is GDKMFUAQNSAQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one has a molecular weight of 360.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 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]-5-(ethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 135351048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).