4-tert-butyl-1H-1,2,4-triazol-4-ium

C6H12N3+ — CID 5255965

IUPAC4-tert-butyl-1H-1,2,4-triazol-4-ium
SMILESCC(C)(C)[n+]1cn[nH]c1
InChIInChI=1S/C6H11N3/c1-6(2,3)9-4-7-8-5-9/h4-5H,1-3H3/p+1
InChIKeyBFNQTPVVSOLNOR-UHFFFAOYSA-O
MW126.18 g/mol
LogP0.45
Rot. Bonds

About 4-tert-butyl-1H-1,2,4-triazol-4-ium

4-tert-butyl-1H-1,2,4-triazol-4-ium (PubChem CID 5255965) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 4-tert-butyl-1H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-tert-butyl-1H-1,2,4-triazol-4-ium
PubChem CID5255965
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name4-tert-butyl-1H-1,2,4-triazol-4-ium
SMILESCC(C)(C)[n+]1cn[nH]c1
InChIInChI=1S/C6H11N3/c1-6(2,3)9-4-7-8-5-9/h4-5H,1-3H3/p+1
InChIKeyBFNQTPVVSOLNOR-UHFFFAOYSA-O
XLogP0.45
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-tert-butyl-1H-1,2,4-triazol-4-ium?
The IUPAC name of 4-tert-butyl-1H-1,2,4-triazol-4-ium (CID 5255965) is 4-tert-butyl-1H-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-tert-butyl-1H-1,2,4-triazol-4-ium?
The canonical SMILES for 4-tert-butyl-1H-1,2,4-triazol-4-ium is CC(C)(C)[n+]1cn[nH]c1.
What is the InChIKey of 4-tert-butyl-1H-1,2,4-triazol-4-ium?
The InChIKey is BFNQTPVVSOLNOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3/c1-6(2,3)9-4-7-8-5-9/h4-5H,1-3H3/p+1.
What are the key properties of 4-tert-butyl-1H-1,2,4-triazol-4-ium?
4-tert-butyl-1H-1,2,4-triazol-4-ium has a molecular weight of 126.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-1,2,4-triazol-4-ium is sourced from PubChem (CID 5255965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).