4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine

C16H11ClN4 — CID 10266483

IUPAC4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine
SMILESNc1ccccc2c1nc1nc(-c3ccc(Cl)cc3)cn12
InChIInChI=1S/C16H11ClN4/c17-11-7-5-10(6-8-11)13-9-21-14-4-2-1-3-12(18)15(14)20-16(21)19-13/h1-9H,18H2
InChIKeyRBRIGIJMCCGCEJ-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.79
Rot. Bonds1

About 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine

4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine (PubChem CID 10266483) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine
PubChem CID10266483
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine
SMILESNc1ccccc2c1nc1nc(-c3ccc(Cl)cc3)cn12
InChIInChI=1S/C16H11ClN4/c17-11-7-5-10(6-8-11)13-9-21-14-4-2-1-3-12(18)15(14)20-16(21)19-13/h1-9H,18H2
InChIKeyRBRIGIJMCCGCEJ-UHFFFAOYSA-N
XLogP3.79
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-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 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine?
The IUPAC name of 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine (CID 10266483) is 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine?
The canonical SMILES for 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine is Nc1ccccc2c1nc1nc(-c3ccc(Cl)cc3)cn12.
What is the InChIKey of 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine?
The InChIKey is RBRIGIJMCCGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-11-7-5-10(6-8-11)13-9-21-14-4-2-1-3-12(18)15(14)20-16(21)19-13/h1-9H,18H2.
What are the key properties of 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine?
4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine has a molecular weight of 294.75 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-9-amine is sourced from PubChem (CID 10266483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).