1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone

C24H25ClN6O2 — CID 46063838

About 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone

1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone (PubChem CID 46063838) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
• PubChem CID: 46063838
• Molecular Formula: C24H25ClN6O2
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.17
• IUPAC Name: 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)CC1C
• InChI: InChI=1S/C24H25ClN6O2/c1-15-6-4-5-7-18(15)22-27-28-23-19-9-8-17(25)12-20(19)26-24(31(22)23)29-10-11-30(16(2)13-29)21(32)14-33-3/h4-9,12,16H,10-11,13-14H2,1-3H3
• InChIKey: FECKYRNWOGJYIA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone (CID 46063838) is 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)CC1C.

What is the InChIKey of 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?

The InChIKey is FECKYRNWOGJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-15-6-4-5-7-18(15)22-27-28-23-19-9-8-17(25)12-20(19)26-24(31(22)23)29-10-11-30(16(2)13-29)21(32)14-33-3/h4-9,12,16H,10-11,13-14H2,1-3H3.

What are the key properties of 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?

1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone has a molecular weight of 464.96 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 46063838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).