ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate

C12H13N3O2 — CID 59531741

IUPACethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyZDYNKUMTNKZJGQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.57
Rot. Bonds4

About ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 59531741) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID59531741
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyZDYNKUMTNKZJGQ-UHFFFAOYSA-N
XLogP1.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate (CID 59531741) is ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is ZDYNKUMTNKZJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 59531741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).