3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C22H21N5O3 — CID 3986724

About 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 3986724) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• PubChem CID: 3986724
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C22H21N5O3/c28-21(14-11-16-6-3-4-7-19(16)27(29)30)23-18-12-9-17(10-13-18)22-25-24-20-8-2-1-5-15-26(20)22/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,23,28)
• InChIKey: LWJLUPLNHPDVFV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 3986724) is 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2nnc3n2CCCCC3)cc1.

What is the InChIKey of 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The InChIKey is LWJLUPLNHPDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-21(14-11-16-6-3-4-7-19(16)27(29)30)23-18-12-9-17(10-13-18)22-25-24-20-8-2-1-5-15-26(20)22/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,23,28).

What are the key properties of 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3986724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).