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

C13H15N3O3 — CID 56771378

IUPACmethyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(O)c2ccccc2C)nn1
InChIInChI=1S/C13H15N3O3/c1-9-5-3-4-6-10(9)12(17)8-16-7-11(14-15-16)13(18)19-2/h3-7,12,17H,8H2,1-2H3
InChIKeyRZJRSVYGRIOLJC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.11
Rot. Bonds4

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

methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate (PubChem CID 56771378) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
PubChem CID56771378
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(O)c2ccccc2C)nn1
InChIInChI=1S/C13H15N3O3/c1-9-5-3-4-6-10(9)12(17)8-16-7-11(14-15-16)13(18)19-2/h3-7,12,17H,8H2,1-2H3
InChIKeyRZJRSVYGRIOLJC-UHFFFAOYSA-N
XLogP1.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
methyl 1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103882297
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 71791944
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate (CID 56771378) is methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(O)c2ccccc2C)nn1.
What is the InChIKey of methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate?
The InChIKey is RZJRSVYGRIOLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-5-3-4-6-10(9)12(17)8-16-7-11(14-15-16)13(18)19-2/h3-7,12,17H,8H2,1-2H3.
What are the key properties of methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate?
methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 56771378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).