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

C12H13N3O3 — CID 127041111

IUPACethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)14-15(13-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16)
InChIKeyZZUBTRFPVLJBAT-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.80
Rot. Bonds4

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

ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate (PubChem CID 127041111) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate
PubChem CID127041111
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)14-15(13-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16)
InChIKeyZZUBTRFPVLJBAT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate (CID 127041111) is ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate?
The InChIKey is ZZUBTRFPVLJBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)14-15(13-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16).
What are the key properties of ethyl 2-benzyl-5-oxo-1H-triazole-4-carboxylate?
ethyl 2-benzyl-5-oxo-1H-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 2-benzyl-5-oxo-1H-triazole-4-carboxylate is sourced from PubChem (CID 127041111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).