N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate

C18H17F3N4O4S — CID 44887853

IUPACN,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate
SMILESCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H16N4O.CHF3O3S/c1-18-16(22)15-19-21(14-11-7-4-8-12-14)17(20(15)2)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)
InChIKeyIHFUKUYDXTUVQI-UHFFFAOYSA-N
MW442.42 g/mol
LogP1.77
Rot. Bonds3

About N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate

N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate (PubChem CID 44887853) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate
PubChem CID44887853
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate
SMILESCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H16N4O.CHF3O3S/c1-18-16(22)15-19-21(14-11-7-4-8-12-14)17(20(15)2)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)
InChIKeyIHFUKUYDXTUVQI-UHFFFAOYSA-N
XLogP1.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997881
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549
iodobenzene;trifluoromethanesulfonate
CID 18458510
4-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)-N-methylbenzamide
CID 134953915
N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate
CID 139630320
N-tert-butyl-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685975
1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea
CID 25148594
1-(4-chlorophenyl)-N-methyl-5-phenylpyrazole-3-carboxamide
CID 164610011
5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate
CID 90829017
N-(5-fluoro-2-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799414
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate?
The IUPAC name of N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate (CID 44887853) is N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate is CNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate?
The InChIKey is IHFUKUYDXTUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.CHF3O3S/c1-18-16(22)15-19-21(14-11-7-4-8-12-14)17(20(15)2)13-9-5-3-6-10-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7).
What are the key properties of N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate?
N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate has a molecular weight of 442.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 44887853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).