3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate

C7H10F3N3O3S2 — CID 10470340

IUPAC3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate
SMILESC[n+]1cnc2n1CCC2S.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H9N3S.CHF3O3S/c1-8-4-7-6-5(10)2-3-9(6)8;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3;(H,5,6,7)
InChIKeyBMACOQGIFUFOJO-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.13
Rot. Bonds

About 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate

3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate (PubChem CID 10470340) has the molecular formula C7H10F3N3O3S2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate
PubChem CID10470340
Molecular FormulaC7H10F3N3O3S2
Molecular Weight305.30 g/mol
Exact Mass305.01
IUPAC Name3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate
SMILESC[n+]1cnc2n1CCC2S.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H9N3S.CHF3O3S/c1-8-4-7-6-5(10)2-3-9(6)8;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3;(H,5,6,7)
InChIKeyBMACOQGIFUFOJO-UHFFFAOYSA-N
XLogP0.13
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.13
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 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate (CID 10470340) is 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate is C[n+]1cnc2n1CCC2S.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate?
The InChIKey is BMACOQGIFUFOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S.CHF3O3S/c1-8-4-7-6-5(10)2-3-9(6)8;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3;(H,5,6,7).
What are the key properties of 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate?
3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate has a molecular weight of 305.30 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-3-ium-7-thiol;trifluoromethanesulfonate is sourced from PubChem (CID 10470340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).