4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate

C15H20F3N3O3S2 — CID 71479214

IUPAC4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate
SMILESCn1n[n+](CSc2ccccc2)cc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20N3S.CHF3O3S/c1-14(2,3)13-10-17(15-16(13)4)11-18-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPMZLUMUDJSAKDM-UHFFFAOYSA-M
MW411.47 g/mol
LogP2.81
Rot. Bonds3

About 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate

4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate (PubChem CID 71479214) has the molecular formula C15H20F3N3O3S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate
PubChem CID71479214
Molecular FormulaC15H20F3N3O3S2
Molecular Weight411.47 g/mol
Exact Mass411.09
IUPAC Name4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate
SMILESCn1n[n+](CSc2ccccc2)cc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20N3S.CHF3O3S/c1-14(2,3)13-10-17(15-16(13)4)11-18-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPMZLUMUDJSAKDM-UHFFFAOYSA-M
XLogP2.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate (CID 71479214) is 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate is Cn1n[n+](CSc2ccccc2)cc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate?
The InChIKey is PMZLUMUDJSAKDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3S.CHF3O3S/c1-14(2,3)13-10-17(15-16(13)4)11-18-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate?
4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate has a molecular weight of 411.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-1-(phenylsulfanylmethyl)triazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 71479214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).