ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate

C15H19N3O3 — CID 63382177

IUPACethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)CO)n(-c2ccccc2)n1
InChIInChI=1S/C15H19N3O3/c1-4-21-13(20)12-16-14(15(2,3)10-19)18(17-12)11-8-6-5-7-9-11/h5-9,19H,4,10H2,1-3H3
InChIKeyGRKGFAWXLRRTRO-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.71
Rot. Bonds5

About ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate

ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382177) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID63382177
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)CO)n(-c2ccccc2)n1
InChIInChI=1S/C15H19N3O3/c1-4-21-13(20)12-16-14(15(2,3)10-19)18(17-12)11-8-6-5-7-9-11/h5-9,19H,4,10H2,1-3H3
InChIKeyGRKGFAWXLRRTRO-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 63382254
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole-3-carboxylate
CID 63381973
ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19263890
ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 103022492
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate (CID 63382177) is ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(C)(C)CO)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is GRKGFAWXLRRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-13(20)12-16-14(15(2,3)10-19)18(17-12)11-8-6-5-7-9-11/h5-9,19H,4,10H2,1-3H3.
What are the key properties of ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).