1-(4-methylphenyl)sulfonyl-4-phenyltriazole

C15H13N3O2S — CID 72947015

IUPAC1-(4-methylphenyl)sulfonyl-4-phenyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H13N3O2S/c1-12-7-9-14(10-8-12)21(19,20)18-11-15(16-17-18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOACNDCWDZGNLJV-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-phenyltriazole

1-(4-methylphenyl)sulfonyl-4-phenyltriazole (PubChem CID 72947015) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-phenyltriazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-phenyltriazole
PubChem CID72947015
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-(4-methylphenyl)sulfonyl-4-phenyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H13N3O2S/c1-12-7-9-14(10-8-12)21(19,20)18-11-15(16-17-18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOACNDCWDZGNLJV-UHFFFAOYSA-N
XLogP2.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyltriazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyltriazole (CID 72947015) is 1-(4-methylphenyl)sulfonyl-4-phenyltriazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-phenyltriazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-phenyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-phenyltriazole?
The InChIKey is OACNDCWDZGNLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-12-7-9-14(10-8-12)21(19,20)18-11-15(16-17-18)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-phenyltriazole?
1-(4-methylphenyl)sulfonyl-4-phenyltriazole has a molecular weight of 299.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-phenyltriazole is sourced from PubChem (CID 72947015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).