ethyl 1-benzyltriazole-4-carboxylate

C12H13N3O2 — CID 849722

IUPACethyl 1-benzyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-9-15(14-13-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyCATUHLOREXQBLO-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds4

About ethyl 1-benzyltriazole-4-carboxylate

ethyl 1-benzyltriazole-4-carboxylate (PubChem CID 849722) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyltriazole-4-carboxylate
PubChem CID849722
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 1-benzyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)11-9-15(14-13-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyCATUHLOREXQBLO-UHFFFAOYSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyltriazole-4-carboxylate (CID 849722) is ethyl 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyltriazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of ethyl 1-benzyltriazole-4-carboxylate?
The InChIKey is CATUHLOREXQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)11-9-15(14-13-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyltriazole-4-carboxylate?
ethyl 1-benzyltriazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 849722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).