N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane

C22H18ClN7O3 — CID 162431802

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane (PubChem CID 162431802) has the molecular formula C22H18ClN7O3 and a molecular weight of 463.89 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane.

Molecular Properties

• Compound Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
• PubChem CID: 162431802
• Molecular Formula: C22H18ClN7O3
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
• SMILES: CC.O=[N+]([O-])c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C20H12ClN7O3.C2H6/c21-16-7-12(1-4-18(16)31-14-5-6-27-19(9-14)23-11-25-27)26-20-15-8-13(28(29)30)2-3-17(15)22-10-24-20;1-2/h1-11H,(H,22,24,26);1-2H3
• InChIKey: CUHVWRPWZXJRGB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane?

The IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane (CID 162431802) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane.

What is the SMILES notation for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane?

The canonical SMILES for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane is CC.O=[N+]([O-])c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane?

The InChIKey is CUHVWRPWZXJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN7O3.C2H6/c21-16-7-12(1-4-18(16)31-14-5-6-27-19(9-14)23-11-25-27)26-20-15-8-13(28(29)30)2-3-17(15)22-10-24-20;1-2/h1-11H,(H,22,24,26);1-2H3.

What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane?

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane has a molecular weight of 463.89 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane is sourced from PubChem (CID 162431802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).