7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C26H21N12O+ — CID 91471829

About 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 91471829) has the molecular formula C26H21N12O+ and a molecular weight of 517.54 g/mol. Its IUPAC name is 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

• Compound Name: 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
• PubChem CID: 91471829
• Molecular Formula: C26H21N12O+
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
• SMILES: C[n+]1cnc2c(ncn2Cc2ccc(-n3ccnn3)cc2)c2nc(=O)n(Cc3ccc(-n4ccnn4)cc3)c1-2
• InChI: InChI=1S/C26H21N12O/c1-34-16-28-24-22(27-17-35(24)14-18-2-6-20(7-3-18)37-12-10-29-32-37)23-25(34)36(26(39)31-23)15-19-4-8-21(9-5-19)38-13-11-30-33-38/h2-13,16-17H,14-15H2,1H3/q+1
• InChIKey: KJSGHUZQBZNPCP-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 130.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The IUPAC name of 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 91471829) is 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

What is the SMILES notation for 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The canonical SMILES for 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is C[n+]1cnc2c(ncn2Cc2ccc(-n3ccnn3)cc2)c2nc(=O)n(Cc3ccc(-n4ccnn4)cc3)c1-2.

What is the InChIKey of 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The InChIKey is KJSGHUZQBZNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N12O/c1-34-16-28-24-22(27-17-35(24)14-18-2-6-20(7-3-18)37-12-10-29-32-37)23-25(34)36(26(39)31-23)15-19-4-8-21(9-5-19)38-13-11-30-33-38/h2-13,16-17H,14-15H2,1H3/q+1.

What are the key properties of 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 517.54 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 91471829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).