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

C20H18ClN5O3 — CID 36938644

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 36938644) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
• PubChem CID: 36938644
• Molecular Formula: C20H18ClN5O3
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.11
• IUPAC Name: N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18ClN5O3/c21-17-9-8-14(22-20(27)13-5-4-6-15(11-13)26(28)29)12-16(17)19-24-23-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12H,1-3,7,10H2,(H,22,27)
• InChIKey: MJIDMLBNKPCJCC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide (CID 36938644) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is MJIDMLBNKPCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c21-17-9-8-14(22-20(27)13-5-4-6-15(11-13)26(28)29)12-16(17)19-24-23-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12H,1-3,7,10H2,(H,22,27).

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 411.85 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 36938644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).