ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate

C19H19N3O2Se — CID 102311931

IUPACethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2[Se]c2ccc(C)cc2)c1C
InChIInChI=1S/C19H19N3O2Se/c1-4-24-19(23)18-14(3)22(21-20-18)16-7-5-6-8-17(16)25-15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3
InChIKeyKZLVGEQJGCXFJY-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.72
Rot. Bonds5

About ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate

ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate (PubChem CID 102311931) has the molecular formula C19H19N3O2Se and a molecular weight of 400.34 g/mol. Its IUPAC name is ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
PubChem CID102311931
Molecular FormulaC19H19N3O2Se
Molecular Weight400.34 g/mol
Exact Mass401.06
IUPAC Nameethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2[Se]c2ccc(C)cc2)c1C
InChIInChI=1S/C19H19N3O2Se/c1-4-24-19(23)18-14(3)22(21-20-18)16-7-5-6-8-17(16)25-15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3
InChIKeyKZLVGEQJGCXFJY-UHFFFAOYSA-N
XLogP1.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
N-(2-methoxyphenyl)-5-methyl-1-(2-phenylselanylphenyl)triazole-4-carboxamide
CID 102341170
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
(2-methylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27375313
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 118984643
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110
ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
CID 1499204
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate (CID 102311931) is ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccccc2[Se]c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate?
The InChIKey is KZLVGEQJGCXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2Se/c1-4-24-19(23)18-14(3)22(21-20-18)16-7-5-6-8-17(16)25-15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate?
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate is sourced from PubChem (CID 102311931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).