4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole

C20H22FN3O3S — CID 164621034

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H22FN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3
InChIKeySCYBRAYPNJDWEW-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.85
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole

4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole (PubChem CID 164621034) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
PubChem CID164621034
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H22FN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3
InChIKeySCYBRAYPNJDWEW-UHFFFAOYSA-N
XLogP3.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
1-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
CID 130472405
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
CID 161011216
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
CID 20865727
1-(4-bromo-2,5-dimethoxyphenyl)-4-(4-tert-butylphenyl)sulfonyl-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-methylphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-propan-2-ylphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-ethyl-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-1-(4-fluoro-2,5-dimethoxyphenyl)-5-methyltriazole
CID 160917351
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
1-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonyl-5-methyltriazole
CID 20865699

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole (CID 164621034) is 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole is COc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole?
The InChIKey is SCYBRAYPNJDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole?
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole has a molecular weight of 403.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole is sourced from PubChem (CID 164621034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).