5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C16H16ClN3O — CID 123795983

IUPAC5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1cc(-c2cccc(Cl)c2)nc2c1N1CCC(C1)N2
InChIInChI=1S/C16H16ClN3O/c1-21-14-8-13(10-3-2-4-11(17)7-10)19-16-15(14)20-6-5-12(9-20)18-16/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,19)
InChIKeyIJDGQWSHZQZYKG-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.41
Rot. Bonds2

About 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 123795983) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID123795983
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1cc(-c2cccc(Cl)c2)nc2c1N1CCC(C1)N2
InChIInChI=1S/C16H16ClN3O/c1-21-14-8-13(10-3-2-4-11(17)7-10)19-16-15(14)20-6-5-12(9-20)18-16/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,19)
InChIKeyIJDGQWSHZQZYKG-UHFFFAOYSA-N
XLogP3.41
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 123795983) is 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COc1cc(-c2cccc(Cl)c2)nc2c1N1CCC(C1)N2.
What is the InChIKey of 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is IJDGQWSHZQZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-21-14-8-13(10-3-2-4-11(17)7-10)19-16-15(14)20-6-5-12(9-20)18-16/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,19).
What are the key properties of 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 301.78 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 123795983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).