ethyl 4H-triazole-5-carboxylate

C5H7N3O2 — CID 97300974

IUPACethyl 4H-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN=NC1
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)4-3-6-8-7-4/h2-3H2,1H3
InChIKeyFAMCRCBEQIAZQR-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.37
Rot. Bonds2

About ethyl 4H-triazole-5-carboxylate

ethyl 4H-triazole-5-carboxylate (PubChem CID 97300974) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is ethyl 4H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4H-triazole-5-carboxylate
PubChem CID97300974
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Nameethyl 4H-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN=NC1
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)4-3-6-8-7-4/h2-3H2,1H3
InChIKeyFAMCRCBEQIAZQR-UHFFFAOYSA-N
XLogP0.37
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-3H-pyrazole-5-carboxylate
CID 154728037
ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
CID 97050355
ethyl 5-phenyl-4H-pyrazole-3-carboxylate
CID 45069301
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
diethyl 5-methyl-1,3-oxazole-2,4-dicarboxylate
CID 10513471
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
CID 123601285
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
ethyl 2-(2-methylcyclopropyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372636

Frequently Asked Questions

What is the IUPAC name of ethyl 4H-triazole-5-carboxylate?
The IUPAC name of ethyl 4H-triazole-5-carboxylate (CID 97300974) is ethyl 4H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4H-triazole-5-carboxylate is CCOC(=O)C1=NN=NC1.
What is the InChIKey of ethyl 4H-triazole-5-carboxylate?
The InChIKey is FAMCRCBEQIAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-2-10-5(9)4-3-6-8-7-4/h2-3H2,1H3.
What are the key properties of ethyl 4H-triazole-5-carboxylate?
ethyl 4H-triazole-5-carboxylate has a molecular weight of 141.13 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-triazole-5-carboxylate is sourced from PubChem (CID 97300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).