1-ethenyl-4-methyl-1,2,4-triazol-4-ium

C5H8N3+ — CID 1271662

IUPAC1-ethenyl-4-methyl-1,2,4-triazol-4-ium
SMILESC=Cn1c[n+](C)cn1
InChIInChI=1S/C5H8N3/c1-3-8-5-7(2)4-6-8/h3-5H,1H2,2H3/q+1
InChIKeySQMWSTUJDLXFCF-UHFFFAOYSA-N
MW110.14 g/mol
LogP-0.19
Rot. Bonds1

About 1-ethenyl-4-methyl-1,2,4-triazol-4-ium

1-ethenyl-4-methyl-1,2,4-triazol-4-ium (PubChem CID 1271662) has the molecular formula C5H8N3+ and a molecular weight of 110.14 g/mol. Its IUPAC name is 1-ethenyl-4-methyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-ethenyl-4-methyl-1,2,4-triazol-4-ium
PubChem CID1271662
Molecular FormulaC5H8N3+
Molecular Weight110.14 g/mol
Exact Mass110.07
IUPAC Name1-ethenyl-4-methyl-1,2,4-triazol-4-ium
SMILESC=Cn1c[n+](C)cn1
InChIInChI=1S/C5H8N3/c1-3-8-5-7(2)4-6-8/h3-5H,1H2,2H3/q+1
InChIKeySQMWSTUJDLXFCF-UHFFFAOYSA-N
XLogP-0.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 5-0.19
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-ethenyl-4-methyl-1,2,4-triazol-4-ium?
The IUPAC name of 1-ethenyl-4-methyl-1,2,4-triazol-4-ium (CID 1271662) is 1-ethenyl-4-methyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-ethenyl-4-methyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1-ethenyl-4-methyl-1,2,4-triazol-4-ium is C=Cn1c[n+](C)cn1.
What is the InChIKey of 1-ethenyl-4-methyl-1,2,4-triazol-4-ium?
The InChIKey is SQMWSTUJDLXFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3/c1-3-8-5-7(2)4-6-8/h3-5H,1H2,2H3/q+1.
What are the key properties of 1-ethenyl-4-methyl-1,2,4-triazol-4-ium?
1-ethenyl-4-methyl-1,2,4-triazol-4-ium has a molecular weight of 110.14 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 1271662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).