5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate

C16H15F3N3O3S- — CID 90829017

IUPAC5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate
SMILESCC1=NN(c2ccccc2)CN1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15N3.CHF3O3S/c1-13-16-18(15-10-6-3-7-11-15)12-17(13)14-8-4-2-5-9-14;2-1(3,4)8(5,6)7/h2-11H,12H2,1H3;(H,5,6,7)/p-1
InChIKeyYDFHFNCSXJDUOK-UHFFFAOYSA-M
MW386.38 g/mol
LogP3.36
Rot. Bonds2

About 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate

5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate (PubChem CID 90829017) has the molecular formula C16H15F3N3O3S- and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate
PubChem CID90829017
Molecular FormulaC16H15F3N3O3S-
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Name5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate
SMILESCC1=NN(c2ccccc2)CN1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15N3.CHF3O3S/c1-13-16-18(15-10-6-3-7-11-15)12-17(13)14-8-4-2-5-9-14;2-1(3,4)8(5,6)7/h2-11H,12H2,1H3;(H,5,6,7)/p-1
InChIKeyYDFHFNCSXJDUOK-UHFFFAOYSA-M
XLogP3.36
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 139098711
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diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate (CID 90829017) is 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate is CC1=NN(c2ccccc2)CN1c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate?
The InChIKey is YDFHFNCSXJDUOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N3.CHF3O3S/c1-13-16-18(15-10-6-3-7-11-15)12-17(13)14-8-4-2-5-9-14;2-1(3,4)8(5,6)7/h2-11H,12H2,1H3;(H,5,6,7)/p-1.
What are the key properties of 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate?
5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate has a molecular weight of 386.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate is sourced from PubChem (CID 90829017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).