ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate

C8H14N4O2 — CID 165462443

IUPACethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCNCc1n[nH]nc1C(=O)OCC
InChIInChI=1S/C8H14N4O2/c1-3-9-5-6-7(11-12-10-6)8(13)14-4-2/h9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyUOLYNMWBOSYAKI-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.09
Rot. Bonds5

About ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate

ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate (PubChem CID 165462443) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
PubChem CID165462443
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCNCc1n[nH]nc1C(=O)OCC
InChIInChI=1S/C8H14N4O2/c1-3-9-5-6-7(11-12-10-6)8(13)14-4-2/h9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyUOLYNMWBOSYAKI-UHFFFAOYSA-N
XLogP0.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate 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 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate (CID 165462443) is ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate is CCNCc1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The InChIKey is UOLYNMWBOSYAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-9-5-6-7(11-12-10-6)8(13)14-4-2/h9H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate has a molecular weight of 198.23 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).