1,2,4-trimethyl-1,2,4-triazole-2,4-diium

C5H11N3+2 — CID 15857733

IUPAC1,2,4-trimethyl-1,2,4-triazole-2,4-diium
SMILESCn1c[n+](C)c[n+]1C
InChIInChI=1S/C5H11N3/c1-6-4-7(2)8(3)5-6/h4-5H,1-3H3/q+2
InChIKeyRUBPGYPADMRCQI-UHFFFAOYSA-N
MW113.16 g/mol
LogP-1.33
Rot. Bonds

About 1,2,4-trimethyl-1,2,4-triazole-2,4-diium

1,2,4-trimethyl-1,2,4-triazole-2,4-diium (PubChem CID 15857733) has the molecular formula C5H11N3+2 and a molecular weight of 113.16 g/mol. Its IUPAC name is 1,2,4-trimethyl-1,2,4-triazole-2,4-diium.

Molecular Properties

Compound Name1,2,4-trimethyl-1,2,4-triazole-2,4-diium
PubChem CID15857733
Molecular FormulaC5H11N3+2
Molecular Weight113.16 g/mol
Exact Mass113.09
IUPAC Name1,2,4-trimethyl-1,2,4-triazole-2,4-diium
SMILESCn1c[n+](C)c[n+]1C
InChIInChI=1S/C5H11N3/c1-6-4-7(2)8(3)5-6/h4-5H,1-3H3/q+2
InChIKeyRUBPGYPADMRCQI-UHFFFAOYSA-N
XLogP-1.33
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
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 1,2,4-trimethyl-1,2,4-triazole-2,4-diium?
The IUPAC name of 1,2,4-trimethyl-1,2,4-triazole-2,4-diium (CID 15857733) is 1,2,4-trimethyl-1,2,4-triazole-2,4-diium.
What is the SMILES notation for 1,2,4-trimethyl-1,2,4-triazole-2,4-diium?
The canonical SMILES for 1,2,4-trimethyl-1,2,4-triazole-2,4-diium is Cn1c[n+](C)c[n+]1C.
What is the InChIKey of 1,2,4-trimethyl-1,2,4-triazole-2,4-diium?
The InChIKey is RUBPGYPADMRCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-6-4-7(2)8(3)5-6/h4-5H,1-3H3/q+2.
What are the key properties of 1,2,4-trimethyl-1,2,4-triazole-2,4-diium?
1,2,4-trimethyl-1,2,4-triazole-2,4-diium has a molecular weight of 113.16 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-1,2,4-triazole-2,4-diium is sourced from PubChem (CID 15857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).