3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C21H22F3N3O6S — CID 42727485

IUPAC3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nc(OC(C)C)nn2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C21H22F3N3O6S/c1-12(2)33-20-25-19(13-9-16(30-3)18(32-5)17(10-13)31-4)27(26-20)34(28,29)15-8-6-7-14(11-15)21(22,23)24/h6-12H,1-5H3
InChIKeyAIGQBKDRXGPLSL-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.01
Rot. Bonds8

About 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 42727485) has the molecular formula C21H22F3N3O6S and a molecular weight of 501.48 g/mol. Its IUPAC name is 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID42727485
Molecular FormulaC21H22F3N3O6S
Molecular Weight501.48 g/mol
Exact Mass501.12
IUPAC Name3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nc(OC(C)C)nn2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C21H22F3N3O6S/c1-12(2)33-20-25-19(13-9-16(30-3)18(32-5)17(10-13)31-4)27(26-20)34(28,29)15-8-6-7-14(11-15)21(22,23)24/h6-12H,1-5H3
InChIKeyAIGQBKDRXGPLSL-UHFFFAOYSA-N
XLogP4.01
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 42727485) is 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-c2nc(OC(C)C)nn2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is AIGQBKDRXGPLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6S/c1-12(2)33-20-25-19(13-9-16(30-3)18(32-5)17(10-13)31-4)27(26-20)34(28,29)15-8-6-7-14(11-15)21(22,23)24/h6-12H,1-5H3.
What are the key properties of 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 501.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42727485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).