4-ethynyl-1-methyltriazole

C5H5N3 — CID 22944534

IUPAC4-ethynyl-1-methyltriazole
SMILESC#Cc1cn(C)nn1
InChIInChI=1S/C5H5N3/c1-3-5-4-8(2)7-6-5/h1,4H,2H3
InChIKeyRMIXADCVSQAAMC-UHFFFAOYSA-N
MW107.12 g/mol
LogP-0.20
Rot. Bonds

About 4-ethynyl-1-methyltriazole

4-ethynyl-1-methyltriazole (PubChem CID 22944534) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 4-ethynyl-1-methyltriazole.

Molecular Properties

Compound Name4-ethynyl-1-methyltriazole
PubChem CID22944534
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name4-ethynyl-1-methyltriazole
SMILESC#Cc1cn(C)nn1
InChIInChI=1S/C5H5N3/c1-3-5-4-8(2)7-6-5/h1,4H,2H3
InChIKeyRMIXADCVSQAAMC-UHFFFAOYSA-N
XLogP-0.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethynyl-1-methyltriazole 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 4-ethynyl-1-methyltriazole?
The IUPAC name of 4-ethynyl-1-methyltriazole (CID 22944534) is 4-ethynyl-1-methyltriazole.
What is the SMILES notation for 4-ethynyl-1-methyltriazole?
The canonical SMILES for 4-ethynyl-1-methyltriazole is C#Cc1cn(C)nn1.
What is the InChIKey of 4-ethynyl-1-methyltriazole?
The InChIKey is RMIXADCVSQAAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-3-5-4-8(2)7-6-5/h1,4H,2H3.
What are the key properties of 4-ethynyl-1-methyltriazole?
4-ethynyl-1-methyltriazole has a molecular weight of 107.12 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyltriazole is sourced from PubChem (CID 22944534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).