4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole

C16H15N3O2S — CID 142734107

IUPAC4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3)nn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12-6-8-15(9-7-12)22(20,21)19-11-16(17-18-19)14-5-3-4-13(2)10-14/h3-11H,1-2H3
InChIKeyLGIRKNISHXVAGT-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.80
Rot. Bonds3

About 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole

4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 142734107) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
PubChem CID142734107
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3)nn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12-6-8-15(9-7-12)22(20,21)19-11-16(17-18-19)14-5-3-4-13(2)10-14/h3-11H,1-2H3
InChIKeyLGIRKNISHXVAGT-UHFFFAOYSA-N
XLogP2.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-(3-methylphenyl)triazole
CID 142733865
4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 71623276
4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 171851935
4-(3-bromophenyl)-1-(4-methoxyphenyl)sulfonyltriazole
CID 142733860
1-(4-fluorophenyl)sulfonyl-4-phenyltriazole
CID 51350838
4-[2-[bis(ethylsulfanyl)methyl]-4-bromophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138971106
1-(benzenesulfonyl)-2-(3-methylphenyl)imidazole
CID 110538672
1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
CID 102345343
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
4-[4-(3-methylphenyl)triazol-1-yl]piperidine
CID 21219151
4-chloro-3-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazole
CID 158591459
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole (CID 142734107) is 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3)nn2)cc1.
What is the InChIKey of 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is LGIRKNISHXVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-12-6-8-15(9-7-12)22(20,21)19-11-16(17-18-19)14-5-3-4-13(2)10-14/h3-11H,1-2H3.
What are the key properties of 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 313.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 142734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).