4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate

C9H16F3N3O3S — CID 134716272

IUPAC4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate
SMILESCCCCc1c[n+](C)nn1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H16N3.CHF3O3S/c1-4-5-6-8-7-10(2)9-11(8)3;2-1(3,4)8(5,6)7/h7H,4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVXLOEUBCJRNVBG-UHFFFAOYSA-M
MW303.31 g/mol
LogP0.64
Rot. Bonds3

About 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate

4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate (PubChem CID 134716272) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate
PubChem CID134716272
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate
SMILESCCCCc1c[n+](C)nn1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H16N3.CHF3O3S/c1-4-5-6-8-7-10(2)9-11(8)3;2-1(3,4)8(5,6)7/h7H,4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVXLOEUBCJRNVBG-UHFFFAOYSA-M
XLogP0.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.64
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

4-Butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
CID 134909816
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
3,5-Dipentyl triazole
CID 23269501
1-Ethyl-4-pentyltriazole
CID 68686204
4-Pentyl-1-propyltriazole
CID 69281397
1-Heptyl-4-pentyltriazole
CID 139241704
1-Hexyl-4-pentyltriazole
CID 139241971
4-(4-Fluorobutyl)-1-propan-2-yltriazole
CID 58384187
4-(3-Fluoropropyl)-1-propan-2-yltriazole
CID 58384192
4-(4-Fluorobutyl)-1-methyltriazole
CID 68256607
4-(3-Fluoropropyl)-1-methyltriazole
CID 117906317
3-methyl-4-propyl-1-((trimethylsilyl)methyl)-1H-1,2,3-triazol-3-ium bis((trifluoromethyl)sulfonyl)amide
CID 131732126

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate (CID 134716272) is 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate is CCCCc1c[n+](C)nn1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate?
The InChIKey is VXLOEUBCJRNVBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N3.CHF3O3S/c1-4-5-6-8-7-10(2)9-11(8)3;2-1(3,4)8(5,6)7/h7H,4-6H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate?
4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate has a molecular weight of 303.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3-dimethyltriazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 134716272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).