1-butyl-3-methyltriazol-3-ium

C7H14N3+ — CID 46844251

IUPAC1-butyl-3-methyltriazol-3-ium
SMILESCCCCn1cc[n+](C)n1
InChIInChI=1S/C7H14N3/c1-3-4-5-10-7-6-9(2)8-10/h6-7H,3-5H2,1-2H3/q+1
InChIKeyLDGMEBKLPQWHQK-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.51
Rot. Bonds3

About 1-butyl-3-methyltriazol-3-ium

1-butyl-3-methyltriazol-3-ium (PubChem CID 46844251) has the molecular formula C7H14N3+ and a molecular weight of 140.21 g/mol. Its IUPAC name is 1-butyl-3-methyltriazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-methyltriazol-3-ium
PubChem CID46844251
Molecular FormulaC7H14N3+
Molecular Weight140.21 g/mol
Exact Mass140.12
IUPAC Name1-butyl-3-methyltriazol-3-ium
SMILESCCCCn1cc[n+](C)n1
InChIInChI=1S/C7H14N3/c1-3-4-5-10-7-6-9(2)8-10/h6-7H,3-5H2,1-2H3/q+1
InChIKeyLDGMEBKLPQWHQK-UHFFFAOYSA-N
XLogP0.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methyltriazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyltriazol-3-ium?
The IUPAC name of 1-butyl-3-methyltriazol-3-ium (CID 46844251) is 1-butyl-3-methyltriazol-3-ium.
What is the SMILES notation for 1-butyl-3-methyltriazol-3-ium?
The canonical SMILES for 1-butyl-3-methyltriazol-3-ium is CCCCn1cc[n+](C)n1.
What is the InChIKey of 1-butyl-3-methyltriazol-3-ium?
The InChIKey is LDGMEBKLPQWHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3/c1-3-4-5-10-7-6-9(2)8-10/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of 1-butyl-3-methyltriazol-3-ium?
1-butyl-3-methyltriazol-3-ium has a molecular weight of 140.21 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyltriazol-3-ium is sourced from PubChem (CID 46844251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).