1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C18H12ClFN6O — CID 146279483

About 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279483) has the molecular formula C18H12ClFN6O and a molecular weight of 382.79 g/mol. Its IUPAC name is 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
• PubChem CID: 146279483
• Molecular Formula: C18H12ClFN6O
• Molecular Weight: 382.79 g/mol
• Exact Mass: 382.07
• IUPAC Name: 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
• SMILES: N#Cc1ncn(CC(=O)N2Cc3ccc(-c4c(Cl)ccnc4F)cc3C2)n1
• InChI: InChI=1S/C18H12ClFN6O/c19-14-3-4-22-18(20)17(14)11-1-2-12-7-25(8-13(12)5-11)16(27)9-26-10-23-15(6-21)24-26/h1-5,10H,7-9H2
• InChIKey: GUDWUWJCXWTHGX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.79
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?

The IUPAC name of 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279483) is 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

What is the SMILES notation for 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?

The canonical SMILES for 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2Cc3ccc(-c4c(Cl)ccnc4F)cc3C2)n1.

What is the InChIKey of 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?

The InChIKey is GUDWUWJCXWTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O/c19-14-3-4-22-18(20)17(14)11-1-2-12-7-25(8-13(12)5-11)16(27)9-26-10-23-15(6-21)24-26/h1-5,10H,7-9H2.

What are the key properties of 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?

1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 382.79 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).