1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone

C22H21ClN6O4 — CID 66551459

About 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone

1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone (PubChem CID 66551459) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
• PubChem CID: 66551459
• Molecular Formula: C22H21ClN6O4
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.13
• IUPAC Name: 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccccc1-n1nnc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1C
• InChI: InChI=1S/C22H21ClN6O4/c1-14-21(24-25-28(14)19-6-4-3-5-17(19)15(2)30)22(31)27-11-9-26(10-12-27)20-8-7-16(29(32)33)13-18(20)23/h3-8,13H,9-12H2,1-2H3
• InChIKey: QXABRXXSZKTUGI-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone?

The IUPAC name of 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone (CID 66551459) is 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone is CC(=O)c1ccccc1-n1nnc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1C.

What is the InChIKey of 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone?

The InChIKey is QXABRXXSZKTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-14-21(24-25-28(14)19-6-4-3-5-17(19)15(2)30)22(31)27-11-9-26(10-12-27)20-8-7-16(29(32)33)13-18(20)23/h3-8,13H,9-12H2,1-2H3.

What are the key properties of 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone?

1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone has a molecular weight of 468.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 66551459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).