6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine

C23H20ClFN6 — CID 71096226

IUPAC6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine
SMILESFc1ccc(-c2ccc3nnc(Nc4ccc(N5CCNCC5)cc4)nc3c2)cc1Cl
InChIInChI=1S/C23H20ClFN6/c24-19-13-15(1-7-20(19)25)16-2-8-21-22(14-16)28-23(30-29-21)27-17-3-5-18(6-4-17)31-11-9-26-10-12-31/h1-8,13-14,26H,9-12H2,(H,27,28,30)
InChIKeyICBUHGNOURWUDA-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.64
Rot. Bonds4

About 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine

6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine (PubChem CID 71096226) has the molecular formula C23H20ClFN6 and a molecular weight of 434.91 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine
PubChem CID71096226
Molecular FormulaC23H20ClFN6
Molecular Weight434.91 g/mol
Exact Mass434.14
IUPAC Name6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine
SMILESFc1ccc(-c2ccc3nnc(Nc4ccc(N5CCNCC5)cc4)nc3c2)cc1Cl
InChIInChI=1S/C23H20ClFN6/c24-19-13-15(1-7-20(19)25)16-2-8-21-22(14-16)28-23(30-29-21)27-17-3-5-18(6-4-17)31-11-9-26-10-12-31/h1-8,13-14,26H,9-12H2,(H,27,28,30)
InChIKeyICBUHGNOURWUDA-UHFFFAOYSA-N
XLogP4.64
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine (CID 71096226) is 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine is Fc1ccc(-c2ccc3nnc(Nc4ccc(N5CCNCC5)cc4)nc3c2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is ICBUHGNOURWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6/c24-19-13-15(1-7-20(19)25)16-2-8-21-22(14-16)28-23(30-29-21)27-17-3-5-18(6-4-17)31-11-9-26-10-12-31/h1-8,13-14,26H,9-12H2,(H,27,28,30).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine?
6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 434.91 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 71096226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).