ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate

C15H19N3O3 — CID 169401515

IUPACethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C(C)CC)ccc1O
InChIInChI=1S/C15H19N3O3/c1-4-9(3)10-6-7-12(19)11(8-10)13-14(17-18-16-13)15(20)21-5-2/h6-9,19H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyWNTNDNXGXYTMBQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.87
Rot. Bonds5

About ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401515) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401515
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C(C)CC)ccc1O
InChIInChI=1S/C15H19N3O3/c1-4-9(3)10-6-7-12(19)11(8-10)13-14(17-18-16-13)15(20)21-5-2/h6-9,19H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyWNTNDNXGXYTMBQ-UHFFFAOYSA-N
XLogP2.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
5-(5-ethoxy-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169403137
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399574
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
CID 169401483

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate (CID 169401515) is ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(C(C)CC)ccc1O.
What is the InChIKey of ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is WNTNDNXGXYTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-9(3)10-6-7-12(19)11(8-10)13-14(17-18-16-13)15(20)21-5-2/h6-9,19H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).