ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate

C16H20FN3O3 — CID 169399756

IUPACethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCCCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C16H20FN3O3/c1-3-5-8-22-10-11-9-12(17)6-7-13(11)14-15(19-20-18-14)16(21)23-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19,20)
InChIKeyNSGJRIISBUFFDC-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.10
Rot. Bonds8

About ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate (PubChem CID 169399756) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
PubChem CID169399756
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nameethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
SMILESCCCCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C16H20FN3O3/c1-3-5-8-22-10-11-9-12(17)6-7-13(11)14-15(19-20-18-14)16(21)23-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19,20)
InChIKeyNSGJRIISBUFFDC-UHFFFAOYSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
5-[2-(pentoxymethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402571
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(4-cyclobutyloxy-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401386

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate (CID 169399756) is ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate is CCCCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate?
The InChIKey is NSGJRIISBUFFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-3-5-8-22-10-11-9-12(17)6-7-13(11)14-15(19-20-18-14)16(21)23-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).