ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate

C17H14ClN3O2S — CID 169400307

IUPACethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O2S/c1-2-23-17(22)16-15(19-21-20-16)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)18/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyIFQYPYUIBRJZPM-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.45
Rot. Bonds5

About ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate (PubChem CID 169400307) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
PubChem CID169400307
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Nameethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O2S/c1-2-23-17(22)16-15(19-21-20-16)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)18/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyIFQYPYUIBRJZPM-UHFFFAOYSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
CID 169399543
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
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
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate (CID 169400307) is ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1Sc1ccccc1Cl.
What is the InChIKey of ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate?
The InChIKey is IFQYPYUIBRJZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-2-23-17(22)16-15(19-21-20-16)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)18/h3-10H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate has a molecular weight of 359.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).