N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine

C23H15ClFN5O2 — CID 18592220

About N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18592220) has the molecular formula C23H15ClFN5O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 18592220
• Molecular Formula: C23H15ClFN5O2
• Molecular Weight: 447.86 g/mol
• Exact Mass: 447.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
• SMILES: Fc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2cc(Cl)ccc23)c1
• InChI: InChI=1S/C23H15ClFN5O2/c24-15-5-6-18-17(10-15)22(26-11-13-4-7-19-20(8-13)32-12-31-19)27-23-21(28-29-30(18)23)14-2-1-3-16(25)9-14/h1-10H,11-12H2,(H,26,27)
• InChIKey: MNQLPHUGFHQYLL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 73.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (CID 18592220) is N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine is Fc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2cc(Cl)ccc23)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?

The InChIKey is MNQLPHUGFHQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O2/c24-15-5-6-18-17(10-15)22(26-11-13-4-7-19-20(8-13)32-12-31-19)27-23-21(28-29-30(18)23)14-2-1-3-16(25)9-14/h1-10H,11-12H2,(H,26,27).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?

N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 447.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18592220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).