4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole

C19H21N3O2S — CID 171851935

IUPAC4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-5-11-17(12-6-14)25(23,24)22-13-18(20-21-22)15-7-9-16(10-8-15)19(2,3)4/h5-13H,1-4H3
InChIKeyYTNZXIXBTGNYTG-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.79
Rot. Bonds3

About 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole

4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 171851935) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
PubChem CID171851935
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-5-11-17(12-6-14)25(23,24)22-13-18(20-21-22)15-7-9-16(10-8-15)19(2,3)4/h5-13H,1-4H3
InChIKeyYTNZXIXBTGNYTG-UHFFFAOYSA-N
XLogP3.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 71623276
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 142734107
1-(4-fluorophenyl)sulfonyl-4-phenyltriazole
CID 51350838
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
CID 53483046
1-(4-methoxyphenyl)sulfonyl-4-(3-methylphenyl)triazole
CID 142733865
1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
CID 102345343
1-(4-tert-butylphenyl)sulfonylpyrazole
CID 843460
4-[2-[bis(ethylsulfanyl)methyl]-4-bromophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138971106
4-(3-bromophenyl)-1-(4-methoxyphenyl)sulfonyltriazole
CID 142733860
(2R,4R)-1-[4-[1-(4-acetamidophenyl)sulfonyltriazol-4-yl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
CID 135362174
1-(4-tert-butylphenyl)sulfonylpyrazol-3-amine
CID 110868062
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole (CID 171851935) is 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C)cc3)nn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is YTNZXIXBTGNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-5-11-17(12-6-14)25(23,24)22-13-18(20-21-22)15-7-9-16(10-8-15)19(2,3)4/h5-13H,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 355.46 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 171851935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).