(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate

C6H10F3N3O3S2 — CID 11779153

IUPAC(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate
SMILESCn1nc[n+](C)c1CS.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H9N3S.CHF3O3S/c1-7-4-6-8(2)5(7)3-9;2-1(3,4)8(5,6)7/h4H,3H2,1-2H3;(H,5,6,7)
InChIKeyRYVHCQDYSIAQGB-UHFFFAOYSA-N
MW293.29 g/mol
LogP-0.27
Rot. Bonds1

About (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate

(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate (PubChem CID 11779153) has the molecular formula C6H10F3N3O3S2 and a molecular weight of 293.29 g/mol. Its IUPAC name is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate
PubChem CID11779153
Molecular FormulaC6H10F3N3O3S2
Molecular Weight293.29 g/mol
Exact Mass293.01
IUPAC Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate
SMILESCn1nc[n+](C)c1CS.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H9N3S.CHF3O3S/c1-7-4-6-8(2)5(7)3-9;2-1(3,4)8(5,6)7/h4H,3H2,1-2H3;(H,5,6,7)
InChIKeyRYVHCQDYSIAQGB-UHFFFAOYSA-N
XLogP-0.27
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-0.27
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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate?
The IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate (CID 11779153) is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate.
What is the SMILES notation for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate?
The canonical SMILES for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate is Cn1nc[n+](C)c1CS.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate?
The InChIKey is RYVHCQDYSIAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S.CHF3O3S/c1-7-4-6-8(2)5(7)3-9;2-1(3,4)8(5,6)7/h4H,3H2,1-2H3;(H,5,6,7).
What are the key properties of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate?
(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate has a molecular weight of 293.29 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate is sourced from PubChem (CID 11779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).