1,3,4-trimethyl-1,2,4-triazol-4-ium

C5H10N3+ — CID 11796926

IUPAC1,3,4-trimethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c[n+]1C
InChIInChI=1S/C5H10N3/c1-5-6-8(3)4-7(5)2/h4H,1-3H3/q+1
InChIKeyLPHGGLAGIQBJIS-UHFFFAOYSA-N
MW112.16 g/mol
LogP-0.45
Rot. Bonds

About 1,3,4-trimethyl-1,2,4-triazol-4-ium

1,3,4-trimethyl-1,2,4-triazol-4-ium (PubChem CID 11796926) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1,3,4-trimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,3,4-trimethyl-1,2,4-triazol-4-ium
PubChem CID11796926
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1,3,4-trimethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c[n+]1C
InChIInChI=1S/C5H10N3/c1-5-6-8(3)4-7(5)2/h4H,1-3H3/q+1
InChIKeyLPHGGLAGIQBJIS-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 1,3,4-trimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,3,4-trimethyl-1,2,4-triazol-4-ium (CID 11796926) is 1,3,4-trimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,3,4-trimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,3,4-trimethyl-1,2,4-triazol-4-ium is Cc1nn(C)c[n+]1C.
What is the InChIKey of 1,3,4-trimethyl-1,2,4-triazol-4-ium?
The InChIKey is LPHGGLAGIQBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-5-6-8(3)4-7(5)2/h4H,1-3H3/q+1.
What are the key properties of 1,3,4-trimethyl-1,2,4-triazol-4-ium?
1,3,4-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 1,3,4-trimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 11796926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).