4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole

C21H22F3N3O3S — CID 164613334

IUPAC4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole
SMILESCOc1ccc(C(F)(F)F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H22F3N3O3S/c1-13-19(31(28,29)16-9-6-14(7-10-16)20(2,3)4)25-26-27(13)17-12-15(21(22,23)24)8-11-18(17)30-5/h6-12H,1-5H3
InChIKeyPMCHRCTUMMKSGJ-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.73
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole

4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole (PubChem CID 164613334) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole
PubChem CID164613334
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole
SMILESCOc1ccc(C(F)(F)F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H22F3N3O3S/c1-13-19(31(28,29)16-9-6-14(7-10-16)20(2,3)4)25-26-27(13)17-12-15(21(22,23)24)8-11-18(17)30-5/h6-12H,1-5H3
InChIKeyPMCHRCTUMMKSGJ-UHFFFAOYSA-N
XLogP4.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole (CID 164613334) is 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole is COc1ccc(C(F)(F)F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole?
The InChIKey is PMCHRCTUMMKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-13-19(31(28,29)16-9-6-14(7-10-16)20(2,3)4)25-26-27(13)17-12-15(21(22,23)24)8-11-18(17)30-5/h6-12H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole?
4-(4-tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole has a molecular weight of 453.49 g/mol, XLogP of 4.73, 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-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole is sourced from PubChem (CID 164613334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).