1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate

C8H14F3N3O3S — CID 71663910

IUPAC1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate
SMILESCCCCn1c[n+](C)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14N3.CHF3O3S/c1-3-4-5-10-7-9(2)6-8-10;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYVBBWTZVAWMJQB-UHFFFAOYSA-M
MW289.28 g/mol
LogP0.56
Rot. Bonds3

About 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate

1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate (PubChem CID 71663910) has the molecular formula C8H14F3N3O3S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate
PubChem CID71663910
Molecular FormulaC8H14F3N3O3S
Molecular Weight289.28 g/mol
Exact Mass289.07
IUPAC Name1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate
SMILESCCCCn1c[n+](C)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14N3.CHF3O3S/c1-3-4-5-10-7-9(2)6-8-10;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYVBBWTZVAWMJQB-UHFFFAOYSA-M
XLogP0.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 10908041
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
CID 102355302
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
CID 102355305
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
CID 22061689
silver;acetonitrile;1-butylimidazole;trifluoromethanesulfonate
CID 158206653
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate (CID 71663910) is 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate is CCCCn1c[n+](C)cn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate?
The InChIKey is YVBBWTZVAWMJQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N3.CHF3O3S/c1-3-4-5-10-7-9(2)6-8-10;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate?
1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate has a molecular weight of 289.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate is sourced from PubChem (CID 71663910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).