ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate

C12H13N3O3 — CID 2748772

IUPACethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyYEIOKZIFKHUIRZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.80
Rot. Bonds4

About ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate

ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2748772) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate
PubChem CID2748772
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyYEIOKZIFKHUIRZ-UHFFFAOYSA-N
XLogP0.80
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-5-hydroxy-1H-pyrazole-4-carboxylate
CID 353972
methyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 338352
Methyl 1-(4-chlorobenzyl)-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 13413893
Ethyl 2-diazo-3-(dibenzylamino)-3-oxopropanoate
CID 132608804
Ethyl 3-(benzylamino)-3-oxopropanoate
CID 11379032
1-(3,5-dichloro-benzyl)-5-hydroxy-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 14910601
Ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 102210379
ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate
CID 127041111
Ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate
CID 58752109
1-(3,5-bis-trifluoromethyl-benzyl)-5-hydroxy-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 86601204
Ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate
CID 140510530
Ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
CID 15198260

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate (CID 2748772) is ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is YEIOKZIFKHUIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2748772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).