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

C19H18N6O3 — CID 156635522

About 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 156635522) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 156635522
• Molecular Formula: C19H18N6O3
• Molecular Weight: 378.39 g/mol
• Exact Mass: 378.14
• IUPAC Name: 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
• SMILES: Cc1cc2c(cc1[N+](=O)[O-])C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
• InChI: InChI=1S/C19H18N6O3/c1-11(2)24-10-20-22-18(24)15-5-4-6-17(21-15)23-9-13-7-12(3)16(25(27)28)8-14(13)19(23)26/h4-8,10-11H,9H2,1-3H3
• InChIKey: XULUEJNZXYABCF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.39
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 156635522) is 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is Cc1cc2c(cc1[N+](=O)[O-])C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2.

What is the InChIKey of 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is XULUEJNZXYABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-11(2)24-10-20-22-18(24)15-5-4-6-17(21-15)23-9-13-7-12(3)16(25(27)28)8-14(13)19(23)26/h4-8,10-11H,9H2,1-3H3.

What are the key properties of 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 378.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 156635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).