3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine

C25H22ClN5O2 — CID 95183254

About 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine

3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 95183254) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 95183254
• Molecular Formula: C25H22ClN5O2
• Molecular Weight: 459.94 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
• SMILES: COc1ccc([C@H](C)Nc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OC
• InChI: InChI=1S/C25H22ClN5O2/c1-15(16-11-12-21(32-2)22(14-16)33-3)27-24-19-9-4-5-10-20(19)31-25(28-24)23(29-30-31)17-7-6-8-18(26)13-17/h4-15H,1-3H3,(H,27,28)/t15-/m0/s1
• InChIKey: YINUSICGCBFONW-HNNXBMFYSA-N
• XLogP: 5.79
• TPSA: 73.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.94
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?

The IUPAC name of 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine (CID 95183254) is 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?

The canonical SMILES for 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine is COc1ccc([C@H](C)Nc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1OC.

What is the InChIKey of 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?

The InChIKey is YINUSICGCBFONW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-15(16-11-12-21(32-2)22(14-16)33-3)27-24-19-9-4-5-10-20(19)31-25(28-24)23(29-30-31)17-7-6-8-18(26)13-17/h4-15H,1-3H3,(H,27,28)/t15-/m0/s1.

What are the key properties of 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?

3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 459.94 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 95183254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).