3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H21N5O2 — CID 71307870

About 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307870) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• PubChem CID: 71307870
• Molecular Formula: C19H21N5O2
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.17
• IUPAC Name: 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• SMILES: Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H21N5O2/c1-13-12-17(19-21-20-18-6-4-3-5-11-22(18)19)14(2)23(13)15-7-9-16(10-8-15)24(25)26/h7-10,12H,3-6,11H2,1-2H3
• InChIKey: HAAMSIZPGWYWMM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 78.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The IUPAC name of 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307870) is 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

What is the SMILES notation for 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The canonical SMILES for 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The InChIKey is HAAMSIZPGWYWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-12-17(19-21-20-18-6-4-3-5-11-22(18)19)14(2)23(13)15-7-9-16(10-8-15)24(25)26/h7-10,12H,3-6,11H2,1-2H3.

What are the key properties of 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 351.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).