(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate

C10H8F3N3O3S — CID 102621557

IUPAC(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cnn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-7-8-6-14-16(15-8)9-4-2-1-3-5-9/h1-6H,7H2
InChIKeyZWKFMNJHYCGRCT-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.63
Rot. Bonds4

About (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate

(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate (PubChem CID 102621557) has the molecular formula C10H8F3N3O3S and a molecular weight of 307.25 g/mol. Its IUPAC name is (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate
PubChem CID102621557
Molecular FormulaC10H8F3N3O3S
Molecular Weight307.25 g/mol
Exact Mass307.02
IUPAC Name(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cnn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-7-8-6-14-16(15-8)9-4-2-1-3-5-9/h1-6H,7H2
InChIKeyZWKFMNJHYCGRCT-UHFFFAOYSA-N
XLogP1.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenyltriazol-4-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate (CID 102621557) is (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate is O=S(=O)(OCc1cnn(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate?
The InChIKey is ZWKFMNJHYCGRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-7-8-6-14-16(15-8)9-4-2-1-3-5-9/h1-6H,7H2.
What are the key properties of (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate?
(2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyltriazol-4-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).