1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole

C16H14ClN3O3S — CID 42730228

IUPAC1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
SMILESCCOc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-16-18-15(12-7-6-8-13(17)11-12)20(19-16)24(21,22)14-9-4-3-5-10-14/h3-11H,2H2,1H3
InChIKeyJNVSMRQCGFYQTO-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.23
Rot. Bonds5

About 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole

1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole (PubChem CID 42730228) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
PubChem CID42730228
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
SMILESCCOc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-16-18-15(12-7-6-8-13(17)11-12)20(19-16)24(21,22)14-9-4-3-5-10-14/h3-11H,2H2,1H3
InChIKeyJNVSMRQCGFYQTO-UHFFFAOYSA-N
XLogP3.23
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3-methoxy-1,2,4-triazole
CID 42730203
1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole
CID 42730395
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
CID 42729898
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730160
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
5,7-dichloro-6-(3-chlorophenyl)-2-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 104818858
1-(3-chlorophenyl)sulfonyl-3-(4-ethoxy-6-phenyl-1,3,5-triazin-2-yl)urea
CID 1263282
2-(3-chlorophenyl)-4-ethoxy-3-methyl-6-phenylpyridine
CID 15022696
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole (CID 42730228) is 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole is CCOc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole?
The InChIKey is JNVSMRQCGFYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-2-23-16-18-15(12-7-6-8-13(17)11-12)20(19-16)24(21,22)14-9-4-3-5-10-14/h3-11H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole?
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole has a molecular weight of 363.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole is sourced from PubChem (CID 42730228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).