ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate

C17H23N3O2S — CID 169399543

IUPACethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCCSc1ccccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C17H23N3O2S/c1-3-5-6-9-12-23-14-11-8-7-10-13(14)15-16(19-20-18-15)17(21)22-4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,18,19,20)
InChIKeyHAXYJDQEDFMRFE-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.32
Rot. Bonds9

About ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399543) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399543
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCCSc1ccccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C17H23N3O2S/c1-3-5-6-9-12-23-14-11-8-7-10-13(14)15-16(19-20-18-15)17(21)22-4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,18,19,20)
InChIKeyHAXYJDQEDFMRFE-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.32
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

5-(2-propylsulfanylphenyl)-2H-triazole-4-carboxamide
CID 169402539
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399574
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate (CID 169399543) is ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate is CCCCCCSc1ccccc1-c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is HAXYJDQEDFMRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-5-6-9-12-23-14-11-8-7-10-13(14)15-16(19-20-18-15)17(21)22-4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).