ethyl 1,2,4-triazol-1-ylmethyl carbonate

C6H9N3O3 — CID 557650

IUPACethyl 1,2,4-triazol-1-ylmethyl carbonate
SMILESCCOC(=O)OCn1cncn1
InChIInChI=1S/C6H9N3O3/c1-2-11-6(10)12-5-9-4-7-3-8-9/h3-4H,2,5H2,1H3
InChIKeyZFNFKPUJUMNMAX-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.41
Rot. Bonds3

About ethyl 1,2,4-triazol-1-ylmethyl carbonate

ethyl 1,2,4-triazol-1-ylmethyl carbonate (PubChem CID 557650) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is ethyl 1,2,4-triazol-1-ylmethyl carbonate.

Molecular Properties

Compound Nameethyl 1,2,4-triazol-1-ylmethyl carbonate
PubChem CID557650
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameethyl 1,2,4-triazol-1-ylmethyl carbonate
SMILESCCOC(=O)OCn1cncn1
InChIInChI=1S/C6H9N3O3/c1-2-11-6(10)12-5-9-4-7-3-8-9/h3-4H,2,5H2,1H3
InChIKeyZFNFKPUJUMNMAX-UHFFFAOYSA-N
XLogP0.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1,2,4-triazol-1-ylmethyl carbonate 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 ethyl 1,2,4-triazol-1-ylmethyl carbonate?
The IUPAC name of ethyl 1,2,4-triazol-1-ylmethyl carbonate (CID 557650) is ethyl 1,2,4-triazol-1-ylmethyl carbonate.
What is the SMILES notation for ethyl 1,2,4-triazol-1-ylmethyl carbonate?
The canonical SMILES for ethyl 1,2,4-triazol-1-ylmethyl carbonate is CCOC(=O)OCn1cncn1.
What is the InChIKey of ethyl 1,2,4-triazol-1-ylmethyl carbonate?
The InChIKey is ZFNFKPUJUMNMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-11-6(10)12-5-9-4-7-3-8-9/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 1,2,4-triazol-1-ylmethyl carbonate?
ethyl 1,2,4-triazol-1-ylmethyl carbonate has a molecular weight of 171.16 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-triazol-1-ylmethyl carbonate is sourced from PubChem (CID 557650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).