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

C20H21F3N4 — CID 71307838

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

3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307838) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• PubChem CID: 71307838
• Molecular Formula: C20H21F3N4
• Molecular Weight: 374.41 g/mol
• Exact Mass: 374.17
• IUPAC Name: 3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• SMILES: Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C20H21F3N4/c1-13-12-17(19-25-24-18-6-4-3-5-11-26(18)19)14(2)27(13)16-9-7-15(8-10-16)20(21,22)23/h7-10,12H,3-6,11H2,1-2H3
• InChIKey: QJFHESZDFUICBR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.41
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307838) is 3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is QJFHESZDFUICBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c1-13-12-17(19-25-24-18-6-4-3-5-11-26(18)19)14(2)27(13)16-9-7-15(8-10-16)20(21,22)23/h7-10,12H,3-6,11H2,1-2H3.

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

3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 374.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).