N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide

C25H18ClN9O3 — CID 142729020

About N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide

N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 142729020) has the molecular formula C25H18ClN9O3 and a molecular weight of 527.93 g/mol. Its IUPAC name is N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide
• PubChem CID: 142729020
• Molecular Formula: C25H18ClN9O3
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide
• SMILES: O=C(NC(=Cn1cc(-c2cc(Cl)ccc2-n2cnnn2)nn1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18ClN9O3/c26-19-9-10-24(34-16-27-30-32-34)22(13-19)23-15-33(31-29-23)14-20(11-17-5-2-1-3-6-17)28-25(36)18-7-4-8-21(12-18)35(37)38/h1-10,12-16H,11H2,(H,28,36)
• InChIKey: HUKMCJVJVIOKAS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 146.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide (CID 142729020) is N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide is O=C(NC(=Cn1cc(-c2cc(Cl)ccc2-n2cnnn2)nn1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The InChIKey is HUKMCJVJVIOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN9O3/c26-19-9-10-24(34-16-27-30-32-34)22(13-19)23-15-33(31-29-23)14-20(11-17-5-2-1-3-6-17)28-25(36)18-7-4-8-21(12-18)35(37)38/h1-10,12-16H,11H2,(H,28,36).

What are the key properties of N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide?

N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 527.93 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]triazol-1-yl]-3-phenylprop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 142729020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).