4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole

C15H12ClN3O2S — CID 44581930

IUPAC4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-22(20,21)14-8-6-13(7-9-14)19-10-15(17-18-19)11-2-4-12(16)5-3-11/h2-10H,1H3
InChIKeyBNDJAGQGLAJXIC-UHFFFAOYSA-N
MW333.80 g/mol
LogP2.99
Rot. Bonds3

About 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole

4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole (PubChem CID 44581930) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole
PubChem CID44581930
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-22(20,21)14-8-6-13(7-9-14)19-10-15(17-18-19)11-2-4-12(16)5-3-11/h2-10H,1H3
InChIKeyBNDJAGQGLAJXIC-UHFFFAOYSA-N
XLogP2.99
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole?
The IUPAC name of 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole (CID 44581930) is 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole?
The canonical SMILES for 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole is CS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole?
The InChIKey is BNDJAGQGLAJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-22(20,21)14-8-6-13(7-9-14)19-10-15(17-18-19)11-2-4-12(16)5-3-11/h2-10H,1H3.
What are the key properties of 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole?
4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole has a molecular weight of 333.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)triazole is sourced from PubChem (CID 44581930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).