ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

C12H13N3O2 — CID 63355763

IUPACethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-10(14-15(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGJGAPRSPSNDXJU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.66
Rot. Bonds3

About ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 63355763) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID63355763
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-10(14-15(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGJGAPRSPSNDXJU-UHFFFAOYSA-N
XLogP1.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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ethyl 5-(hydroxymethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 155820989
ethyl 5-(aminomethyl)-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride
CID 146155006
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 46223052
ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 10802132
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methanamine
CID 62732620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (CID 63355763) is ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccccc2)nn1C.
What is the InChIKey of ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is GJGAPRSPSNDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-10(14-15(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63355763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).