N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

C21H23F3N6O — CID 86884578

About N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 86884578) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
• PubChem CID: 86884578
• Molecular Formula: C21H23F3N6O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
• SMILES: O=C(NCCCc1nnc2n1CCCCC2)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C21H23F3N6O/c22-21(23,24)17-11-14-30(28-17)16-9-7-15(8-10-16)20(31)25-12-4-6-19-27-26-18-5-2-1-3-13-29(18)19/h7-11,14H,1-6,12-13H2,(H,25,31)
• InChIKey: ZFSZFBMPAOWBRL-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?

The IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 86884578) is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.

What is the SMILES notation for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?

The canonical SMILES for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is O=C(NCCCc1nnc2n1CCCCC2)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.

What is the InChIKey of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?

The InChIKey is ZFSZFBMPAOWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)17-11-14-30(28-17)16-9-7-15(8-10-16)20(31)25-12-4-6-19-27-26-18-5-2-1-3-13-29(18)19/h7-11,14H,1-6,12-13H2,(H,25,31).

What are the key properties of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 432.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 86884578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).