ethyl 4-ethyl-1,2,4-triazole-3-carboxylate

C7H11N3O2 — CID 63356190

IUPACethyl 4-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1CC
InChIInChI=1S/C7H11N3O2/c1-3-10-5-8-9-6(10)7(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyDWXGFLXWECCAKH-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.47
Rot. Bonds3

About ethyl 4-ethyl-1,2,4-triazole-3-carboxylate

ethyl 4-ethyl-1,2,4-triazole-3-carboxylate (PubChem CID 63356190) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 4-ethyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1,2,4-triazole-3-carboxylate
PubChem CID63356190
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 4-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1CC
InChIInChI=1S/C7H11N3O2/c1-3-10-5-8-9-6(10)7(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyDWXGFLXWECCAKH-UHFFFAOYSA-N
XLogP0.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-ethyl-1,2,4-triazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(2-methoxyethyl)-1,2,4-triazole-3-carboxylate
CID 63356235
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
ethyl 3-ethyl-5-hydroxyimidazole-4-carboxylate
CID 156703969
3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
CID 123928389
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 5-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232476
ethyl 2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8987861
ethyl 3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylate
CID 106304050
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
4-ethyl-3-methylsulfonyl-1,2,4-triazole
CID 71306213
ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
CID 56866166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-1,2,4-triazole-3-carboxylate (CID 63356190) is ethyl 4-ethyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nncn1CC.
What is the InChIKey of ethyl 4-ethyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DWXGFLXWECCAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-10-5-8-9-6(10)7(11)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-1,2,4-triazole-3-carboxylate?
ethyl 4-ethyl-1,2,4-triazole-3-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63356190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).