1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate

C30H30BClCoF4N10 — CID 139137492

About 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate

1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate (PubChem CID 139137492) has the molecular formula C30H30BClCoF4N10 and a molecular weight of 711.83 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate.

Molecular Properties

• Compound Name: 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate
• PubChem CID: 139137492
• Molecular Formula: C30H30BClCoF4N10
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.17
• IUPAC Name: 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate
• SMILES: F[B-](F)(F)F.[Cl-].[Co+2].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
• InChI: InChI=1S/C30H30N10.BF4.ClH.Co/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;2-1(3,4)5;;/h1-15,22-24H,16-21H2;;1H;/q;-1;;+2/p-1
• InChIKey: SUVMRJNFMXVBDU-UHFFFAOYSA-M
• XLogP: 2.11
• TPSA: 95.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate?

The IUPAC name of 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate (CID 139137492) is 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate.

What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate?

The canonical SMILES for 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate is F[B-](F)(F)F.[Cl-].[Co+2].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.

What is the InChIKey of 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate?

The InChIKey is SUVMRJNFMXVBDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N10.BF4.ClH.Co/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;2-1(3,4)5;;/h1-15,22-24H,16-21H2;;1H;/q;-1;;+2/p-1.

What are the key properties of 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate?

1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate has a molecular weight of 711.83 g/mol, XLogP of 2.11, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);chloride;tetrafluoroborate is sourced from PubChem (CID 139137492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).