ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate

C12H12IN3O3 — CID 169399927

IUPACethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)cc(C)c1O
InChIInChI=1S/C12H12IN3O3/c1-3-19-12(18)10-9(14-16-15-10)8-5-7(13)4-6(2)11(8)17/h4-5,17H,3H2,1-2H3,(H,14,15,16)
InChIKeyQFGYYTZFVVGQTM-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.27
Rot. Bonds3

About ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399927) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399927
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Nameethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)cc(C)c1O
InChIInChI=1S/C12H12IN3O3/c1-3-19-12(18)10-9(14-16-15-10)8-5-7(13)4-6(2)11(8)17/h4-5,17H,3H2,1-2H3,(H,14,15,16)
InChIKeyQFGYYTZFVVGQTM-UHFFFAOYSA-N
XLogP2.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826
ethyl 5-(5-methyl-1H-pyrazol-4-yl)-2H-triazole-4-carboxylate
CID 165466424
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate (CID 169399927) is ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(I)cc(C)c1O.
What is the InChIKey of ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is QFGYYTZFVVGQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c1-3-19-12(18)10-9(14-16-15-10)8-5-7(13)4-6(2)11(8)17/h4-5,17H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 373.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).