1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole

C21H17N3O2S — CID 86233643

IUPAC1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-16-12-14-19(15-13-16)27(25,26)24-21(18-10-6-3-7-11-18)22-20(23-24)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyPIQKQJBWSWUDGY-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole

1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole (PubChem CID 86233643) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
PubChem CID86233643
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-16-12-14-19(15-13-16)27(25,26)24-21(18-10-6-3-7-11-18)22-20(23-24)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyPIQKQJBWSWUDGY-UHFFFAOYSA-N
XLogP4.16
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
CID 828557
2-(4-methylphenyl)sulfonyl-6-phenylpyridazin-3-one
CID 13482071
2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one
CID 135494515
1-(benzenesulfonyl)-3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 1051125
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
CID 3660565
3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203
4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
CID 164680523
5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
CID 177425578
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylpyrazole
CID 135029088
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole (CID 86233643) is 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole?
The InChIKey is PIQKQJBWSWUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-16-12-14-19(15-13-16)27(25,26)24-21(18-10-6-3-7-11-18)22-20(23-24)17-8-4-2-5-9-17/h2-15H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole?
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole has a molecular weight of 375.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 86233643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).