2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one

C15H13N3O3S — CID 135494515

IUPAC2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15(19)16-14(17-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19)
InChIKeyIJAVQKYAIKGURN-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.78
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one

2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135494515) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135494515
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15(19)16-14(17-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19)
InChIKeyIJAVQKYAIKGURN-UHFFFAOYSA-N
XLogP1.78
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)sulfonyl-6-phenylpyridazin-3-one
CID 13482071
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
CID 164680523
5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylpyrazole
CID 135029088
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
2-(4-methylphenyl)sulfonylpyridazin-3-one
CID 144748375
2-(4-methylphenyl)sulfonyl-4-phenyl-5H-thiadiazole
CID 162415671
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
1-(4-methylphenyl)sulfonyl-4-phenylpyrazol-3-amine
CID 935379
5-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-4,5-dihydropyridazin-3-one
CID 13482072
3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one (CID 135494515) is 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one is Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is IJAVQKYAIKGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15(19)16-14(17-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19).
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one?
2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 315.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).