[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate

C26H15F6N3O6S2 — CID 166760719

IUPAC[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n(-c2ccc3ccccc3c2)n1)C(F)(F)F
InChIInChI=1S/C26H15F6N3O6S2/c27-25(28,29)42(36,37)40-21-11-5-3-9-19(21)23-33-24(20-10-4-6-12-22(20)41-43(38,39)26(30,31)32)35(34-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H
InChIKeyJGISMPLPRRLHST-UHFFFAOYSA-N
MW643.54 g/mol
LogP6.21
Rot. Bonds7

About [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate

[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 166760719) has the molecular formula C26H15F6N3O6S2 and a molecular weight of 643.54 g/mol. Its IUPAC name is [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID166760719
Molecular FormulaC26H15F6N3O6S2
Molecular Weight643.54 g/mol
Exact Mass643.03
IUPAC Name[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n(-c2ccc3ccccc3c2)n1)C(F)(F)F
InChIInChI=1S/C26H15F6N3O6S2/c27-25(28,29)42(36,37)40-21-11-5-3-9-19(21)23-33-24(20-10-4-6-12-22(20)41-43(38,39)26(30,31)32)35(34-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H
InChIKeyJGISMPLPRRLHST-UHFFFAOYSA-N
XLogP6.21
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate (CID 166760719) is [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n(-c2ccc3ccccc3c2)n1)C(F)(F)F.
What is the InChIKey of [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is JGISMPLPRRLHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6N3O6S2/c27-25(28,29)42(36,37)40-21-11-5-3-9-19(21)23-33-24(20-10-4-6-12-22(20)41-43(38,39)26(30,31)32)35(34-23)18-14-13-16-7-1-2-8-17(16)15-18/h1-15H.
What are the key properties of [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate?
[2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 643.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-naphthalen-2-yl-5-[2-(trifluoromethylsulfonyloxy)phenyl]-1,2,4-triazol-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166760719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).