5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium

C9H16N3+ — CID 58997902

IUPAC5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
SMILESC=CCCc1n(C)nc(C)[n+]1C
InChIInChI=1S/C9H16N3/c1-5-6-7-9-11(3)8(2)10-12(9)4/h5H,1,6-7H2,2-4H3/q+1
InChIKeyJFQMMARATGCBOE-UHFFFAOYSA-N
MW166.25 g/mol
LogP0.67
Rot. Bonds3

About 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium

5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium (PubChem CID 58997902) has the molecular formula C9H16N3+ and a molecular weight of 166.25 g/mol. Its IUPAC name is 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
PubChem CID58997902
Molecular FormulaC9H16N3+
Molecular Weight166.25 g/mol
Exact Mass166.13
IUPAC Name5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
SMILESC=CCCc1n(C)nc(C)[n+]1C
InChIInChI=1S/C9H16N3/c1-5-6-7-9-11(3)8(2)10-12(9)4/h5H,1,6-7H2,2-4H3/q+1
InChIKeyJFQMMARATGCBOE-UHFFFAOYSA-N
XLogP0.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium (CID 58997902) is 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium is C=CCCc1n(C)nc(C)[n+]1C.
What is the InChIKey of 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium?
The InChIKey is JFQMMARATGCBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3/c1-5-6-7-9-11(3)8(2)10-12(9)4/h5H,1,6-7H2,2-4H3/q+1.
What are the key properties of 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium?
5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium has a molecular weight of 166.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 58997902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).