ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate

C15H19N3O3 — CID 103104600

IUPACethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(C)O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-4-21-14(19)12-13(11-8-6-5-7-9-11)18(17-16-12)10-15(2,3)20/h5-9,20H,4,10H2,1-3H3
InChIKeyBQFXNJHOHZSEDG-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.89
Rot. Bonds5

About ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate

ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate (PubChem CID 103104600) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
PubChem CID103104600
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)(C)O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-4-21-14(19)12-13(11-8-6-5-7-9-11)18(17-16-12)10-15(2,3)20/h5-9,20H,4,10H2,1-3H3
InChIKeyBQFXNJHOHZSEDG-UHFFFAOYSA-N
XLogP1.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
CID 59324725
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate (CID 103104600) is ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(C)(C)O)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate?
The InChIKey is BQFXNJHOHZSEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-14(19)12-13(11-8-6-5-7-9-11)18(17-16-12)10-15(2,3)20/h5-9,20H,4,10H2,1-3H3.
What are the key properties of ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 103104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).