ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate

C18H17N3O2Se — CID 102311928

IUPACethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1C
InChIInChI=1S/C18H17N3O2Se/c1-3-23-18(22)17-13(2)21(20-19-17)14-9-11-16(12-10-14)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyHXMWYIQXKNRXGB-UHFFFAOYSA-N
MW386.31 g/mol
LogP1.41
Rot. Bonds5

About ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate

ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate (PubChem CID 102311928) has the molecular formula C18H17N3O2Se and a molecular weight of 386.31 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
PubChem CID102311928
Molecular FormulaC18H17N3O2Se
Molecular Weight386.31 g/mol
Exact Mass387.05
IUPAC Nameethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1C
InChIInChI=1S/C18H17N3O2Se/c1-3-23-18(22)17-13(2)21(20-19-17)14-9-11-16(12-10-14)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyHXMWYIQXKNRXGB-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 51.41
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-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 42585419
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate (CID 102311928) is ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The InChIKey is HXMWYIQXKNRXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2Se/c1-3-23-18(22)17-13(2)21(20-19-17)14-9-11-16(12-10-14)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate has a molecular weight of 386.31 g/mol, XLogP of 1.41, 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-(4-phenylselanylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 102311928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).