ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate

C15H19N3O2 — CID 63381643

IUPACethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C15H19N3O2/c1-5-20-14(19)13-16-12(17-18-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3,(H,16,17,18)
InChIKeyXTWHGZNOVKPSEH-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.95
Rot. Bonds3

About ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381643) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381643
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C15H19N3O2/c1-5-20-14(19)13-16-12(17-18-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3,(H,16,17,18)
InChIKeyXTWHGZNOVKPSEH-UHFFFAOYSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 63381643) is ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is XTWHGZNOVKPSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-5-20-14(19)13-16-12(17-18-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).