ethyl 5-phenyl-2H-triazole-4-carboxylate

C11H11N3O2 — CID 612461

IUPACethyl 5-phenyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12-14-13-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyZETSCCICZUIQHS-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.65
Rot. Bonds3

About ethyl 5-phenyl-2H-triazole-4-carboxylate

ethyl 5-phenyl-2H-triazole-4-carboxylate (PubChem CID 612461) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl 5-phenyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2H-triazole-4-carboxylate
PubChem CID612461
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl 5-phenyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12-14-13-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyZETSCCICZUIQHS-UHFFFAOYSA-N
XLogP1.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 3159718
methyl 4-phenyl-1H-1,2,3-triazole-5-carboxylate
CID 6401647
Ethyl 1-benzyl-5-phenyltriazole-4-carboxylate
CID 14927492
Ethyl 4-amino-5-(3-methylphenyl)-1H-pyrazole-3-carboxylate
CID 3045309
3-Pyrazolecarboxylic acid, 4-amino-5-phenyl-, ethyl ester
CID 3053481
4-(4-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 17973698
4-(3-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 49842919
4-(2-Fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 49842924
3-Pyrazolecarboxylic acid, 4-amino-5-(p-fluorophenyl)-, ethyl ester
CID 13303390
3-Pyrazolecarboxylic acid, 4-amino-5-(p-tolyl)-, ethyl ester
CID 13303391
3-Pyrazolecarboxylic acid, 4-amino-5-(o-tolyl)-, ethyl ester
CID 13303392
ethyl 5-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylate
CID 71262865

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-2H-triazole-4-carboxylate (CID 612461) is ethyl 5-phenyl-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of ethyl 5-phenyl-2H-triazole-4-carboxylate?
The InChIKey is ZETSCCICZUIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12-14-13-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-phenyl-2H-triazole-4-carboxylate?
ethyl 5-phenyl-2H-triazole-4-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).