1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium

C22H32N3+ — CID 12046361

IUPAC1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium
SMILESc1nn(C23CC4CC(CC(C4)C2)C3)c[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N3/c1-15-2-17-3-16(1)8-21(7-15,9-17)24-13-23-25(14-24)22-10-18-4-19(11-22)6-20(5-18)12-22/h13-20H,1-12H2/q+1
InChIKeyLHFLZISAPJUXCT-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.02
Rot. Bonds2

About 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium

1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium (PubChem CID 12046361) has the molecular formula C22H32N3+ and a molecular weight of 338.52 g/mol. Its IUPAC name is 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium
PubChem CID12046361
Molecular FormulaC22H32N3+
Molecular Weight338.52 g/mol
Exact Mass338.26
IUPAC Name1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium
SMILESc1nn(C23CC4CC(CC(C4)C2)C3)c[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N3/c1-15-2-17-3-16(1)8-21(7-15,9-17)24-13-23-25(14-24)22-10-18-4-19(11-22)6-20(5-18)12-22/h13-20H,1-12H2/q+1
InChIKeyLHFLZISAPJUXCT-UHFFFAOYSA-N
XLogP4.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium (CID 12046361) is 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium is c1nn(C23CC4CC(CC(C4)C2)C3)c[n+]1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium?
The InChIKey is LHFLZISAPJUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N3/c1-15-2-17-3-16(1)8-21(7-15,9-17)24-13-23-25(14-24)22-10-18-4-19(11-22)6-20(5-18)12-22/h13-20H,1-12H2/q+1.
What are the key properties of 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium?
1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium has a molecular weight of 338.52 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-adamantyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 12046361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).