5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C24H20N8 — CID 126663710

IUPAC5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESCc1c(-n2nnc3ccccc32)c(-n2nnc3ccccc32)c2nc(C)n3c2c1CCC3
InChIInChI=1S/C24H20N8/c1-14-16-8-7-13-30-15(2)25-21(23(16)30)24(32-20-12-6-4-10-18(20)27-29-32)22(14)31-19-11-5-3-9-17(19)26-28-31/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyQJNANDHCMBFHLX-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.07
Rot. Bonds2

About 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 126663710) has the molecular formula C24H20N8 and a molecular weight of 420.48 g/mol. Its IUPAC name is 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID126663710
Molecular FormulaC24H20N8
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESCc1c(-n2nnc3ccccc32)c(-n2nnc3ccccc32)c2nc(C)n3c2c1CCC3
InChIInChI=1S/C24H20N8/c1-14-16-8-7-13-30-15(2)25-21(23(16)30)24(32-20-12-6-4-10-18(20)27-29-32)22(14)31-19-11-5-3-9-17(19)26-28-31/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyQJNANDHCMBFHLX-UHFFFAOYSA-N
XLogP4.07
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 126663710) is 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is Cc1c(-n2nnc3ccccc32)c(-n2nnc3ccccc32)c2nc(C)n3c2c1CCC3.
What is the InChIKey of 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is QJNANDHCMBFHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8/c1-14-16-8-7-13-30-15(2)25-21(23(16)30)24(32-20-12-6-4-10-18(20)27-29-32)22(14)31-19-11-5-3-9-17(19)26-28-31/h3-6,9-12H,7-8,13H2,1-2H3.
What are the key properties of 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 420.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(benzotriazol-1-yl)-2,7-dimethyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 126663710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).