6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C23H22ClN3O — CID 2402673

IUPAC6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCc1cccc(OCc2nn3cc(-c4ccc(Cl)cc4)c4c3n2CCCC4)c1
InChIInChI=1S/C23H22ClN3O/c1-16-5-4-6-19(13-16)28-15-22-25-27-14-21(17-8-10-18(24)11-9-17)20-7-2-3-12-26(22)23(20)27/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3
InChIKeyKLYUZKDYVHLBOI-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.68
Rot. Bonds4

About 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 2402673) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID2402673
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCc1cccc(OCc2nn3cc(-c4ccc(Cl)cc4)c4c3n2CCCC4)c1
InChIInChI=1S/C23H22ClN3O/c1-16-5-4-6-19(13-16)28-15-22-25-27-14-21(17-8-10-18(24)11-9-17)20-7-2-3-12-26(22)23(20)27/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3
InChIKeyKLYUZKDYVHLBOI-UHFFFAOYSA-N
XLogP5.68
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 2402673) is 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is Cc1cccc(OCc2nn3cc(-c4ccc(Cl)cc4)c4c3n2CCCC4)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is KLYUZKDYVHLBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-16-5-4-6-19(13-16)28-15-22-25-27-14-21(17-8-10-18(24)11-9-17)20-7-2-3-12-26(22)23(20)27/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 391.90 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 2402673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).