1-ethyl-4-methyltriazole

C5H9N3 — CID 58612101

IUPAC1-ethyl-4-methyltriazole
SMILESCCn1cc(C)nn1
InChIInChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3
InChIKeyMJIOJWXRXDWUBV-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.61
Rot. Bonds1

About 1-ethyl-4-methyltriazole

1-ethyl-4-methyltriazole (PubChem CID 58612101) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1-ethyl-4-methyltriazole.

Molecular Properties

Compound Name1-ethyl-4-methyltriazole
PubChem CID58612101
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1-ethyl-4-methyltriazole
SMILESCCn1cc(C)nn1
InChIInChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3
InChIKeyMJIOJWXRXDWUBV-UHFFFAOYSA-N
XLogP0.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-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 1-ethyl-4-methyltriazole?
The IUPAC name of 1-ethyl-4-methyltriazole (CID 58612101) is 1-ethyl-4-methyltriazole.
What is the SMILES notation for 1-ethyl-4-methyltriazole?
The canonical SMILES for 1-ethyl-4-methyltriazole is CCn1cc(C)nn1.
What is the InChIKey of 1-ethyl-4-methyltriazole?
The InChIKey is MJIOJWXRXDWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methyltriazole?
1-ethyl-4-methyltriazole has a molecular weight of 111.15 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyltriazole is sourced from PubChem (CID 58612101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).