1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole

C20H23N3O2S — CID 20865716

IUPAC1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole
SMILESCc1cc(C)cc(-n2nnc(S(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)17-6-8-19(9-7-17)26(24,25)20-16(5)23(22-21-20)18-11-14(3)10-15(4)12-18/h6-13H,1-5H3
InChIKeyAAFUIAVNQOTHTE-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.15
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole

1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole (PubChem CID 20865716) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole
PubChem CID20865716
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole
SMILESCc1cc(C)cc(-n2nnc(S(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)17-6-8-19(9-7-17)26(24,25)20-16(5)23(22-21-20)18-11-14(3)10-15(4)12-18/h6-13H,1-5H3
InChIKeyAAFUIAVNQOTHTE-UHFFFAOYSA-N
XLogP4.15
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole (CID 20865716) is 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole is Cc1cc(C)cc(-n2nnc(S(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole?
The InChIKey is AAFUIAVNQOTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)17-6-8-19(9-7-17)26(24,25)20-16(5)23(22-21-20)18-11-14(3)10-15(4)12-18/h6-13H,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole?
1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole has a molecular weight of 369.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-methyl-4-(4-propan-2-ylphenyl)sulfonyltriazole is sourced from PubChem (CID 20865716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).