1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid

C11H10ClN3O4S — CID 29082286

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O4S/c12-8-1-3-9(4-2-8)20(18,19)6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17)
InChIKeyNZRCBRRPUAEXHG-UHFFFAOYSA-N
MW315.74 g/mol
LogP1.10
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 29082286) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID29082286
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O4S/c12-8-1-3-9(4-2-8)20(18,19)6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17)
InChIKeyNZRCBRRPUAEXHG-UHFFFAOYSA-N
XLogP1.10
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43167445
1-[2-(3,4-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082318
4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole
CID 81449959
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082324
1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 62978490
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43617882
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
CID 62996048
1-[2-(2-chlorophenyl)sulfinylethyl]triazole-4-carboxylic acid
CID 61303329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid (CID 29082286) is 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is NZRCBRRPUAEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c12-8-1-3-9(4-2-8)20(18,19)6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 315.74 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).