1,4,5-trimethyl-1,2,4-triazol-4-ium

C5H10N3+ — CID 19366598

IUPAC1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILESCc1n(C)nc[n+]1C
InChIInChI=1S/C5H10N3/c1-5-7(2)4-6-8(5)3/h4H,1-3H3/q+1
InChIKeySJVHMKVCFNCTMA-UHFFFAOYSA-N
MW112.16 g/mol
LogP-0.45
Rot. Bonds

About 1,4,5-trimethyl-1,2,4-triazol-4-ium

1,4,5-trimethyl-1,2,4-triazol-4-ium (PubChem CID 19366598) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1,4,5-trimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-1,2,4-triazol-4-ium
PubChem CID19366598
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILESCc1n(C)nc[n+]1C
InChIInChI=1S/C5H10N3/c1-5-7(2)4-6-8(5)3/h4H,1-3H3/q+1
InChIKeySJVHMKVCFNCTMA-UHFFFAOYSA-N
XLogP-0.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 5-0.45
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 1,4,5-trimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,4,5-trimethyl-1,2,4-triazol-4-ium (CID 19366598) is 1,4,5-trimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4,5-trimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4,5-trimethyl-1,2,4-triazol-4-ium is Cc1n(C)nc[n+]1C.
What is the InChIKey of 1,4,5-trimethyl-1,2,4-triazol-4-ium?
The InChIKey is SJVHMKVCFNCTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-5-7(2)4-6-8(5)3/h4H,1-3H3/q+1.
What are the key properties of 1,4,5-trimethyl-1,2,4-triazol-4-ium?
1,4,5-trimethyl-1,2,4-triazol-4-ium has a molecular weight of 112.16 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 19366598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).