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

C5H7N3O2 — CID 45089948

IUPACethyl 1,2,4-triazole-4-carboxylate
SMILESCCOC(=O)n1cnnc1
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)8-3-6-7-4-8/h3-4H,2H2,1H3
InChIKeySWJCLQZXQNTAPN-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.28
Rot. Bonds1

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

ethyl 1,2,4-triazole-4-carboxylate (PubChem CID 45089948) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is ethyl 1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-triazole-4-carboxylate
PubChem CID45089948
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Nameethyl 1,2,4-triazole-4-carboxylate
SMILESCCOC(=O)n1cnnc1
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)8-3-6-7-4-8/h3-4H,2H2,1H3
InChIKeySWJCLQZXQNTAPN-UHFFFAOYSA-N
XLogP0.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-triazole-4-carboxylate?
The IUPAC name of ethyl 1,2,4-triazole-4-carboxylate (CID 45089948) is ethyl 1,2,4-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1,2,4-triazole-4-carboxylate?
The canonical SMILES for ethyl 1,2,4-triazole-4-carboxylate is CCOC(=O)n1cnnc1.
What is the InChIKey of ethyl 1,2,4-triazole-4-carboxylate?
The InChIKey is SWJCLQZXQNTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-2-10-5(9)8-3-6-7-4-8/h3-4H,2H2,1H3.
What are the key properties of ethyl 1,2,4-triazole-4-carboxylate?
ethyl 1,2,4-triazole-4-carboxylate has a molecular weight of 141.13 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 45089948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).