(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

C27H22ClN7O3 — CID 42864786

About (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (PubChem CID 42864786) has the molecular formula C27H22ClN7O3 and a molecular weight of 527.97 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• PubChem CID: 42864786
• Molecular Formula: C27H22ClN7O3
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.15
• IUPAC Name: (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• SMILES: CC1CN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CCN1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H22ClN7O3/c1-17-16-32(14-15-33(17)26(36)18-10-12-19(28)13-11-18)27-29-22-8-4-2-6-20(22)24-30-31-25(34(24)27)21-7-3-5-9-23(21)35(37)38/h2-13,17H,14-16H2,1H3
• InChIKey: IOYZYKOUBUTZQS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (CID 42864786) is (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is CC1CN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CCN1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The InChIKey is IOYZYKOUBUTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O3/c1-17-16-32(14-15-33(17)26(36)18-10-12-19(28)13-11-18)27-29-22-8-4-2-6-20(22)24-30-31-25(34(24)27)21-7-3-5-9-23(21)35(37)38/h2-13,17H,14-16H2,1H3.

What are the key properties of (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone has a molecular weight of 527.97 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42864786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).