3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid

C6H9F3N4O3S2 — CID 19978576

IUPAC3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
SMILESNc1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H8N4S.CHF3O3S/c6-5-8-7-4-1-3(10)2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2,(H2,6,8);(H,5,6,7)
InChIKeyKIUMVBPSEVNYQD-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.11
Rot. Bonds

About 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid

3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid (PubChem CID 19978576) has the molecular formula C6H9F3N4O3S2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
PubChem CID19978576
Molecular FormulaC6H9F3N4O3S2
Molecular Weight306.29 g/mol
Exact Mass306.01
IUPAC Name3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
SMILESNc1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H8N4S.CHF3O3S/c6-5-8-7-4-1-3(10)2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2,(H2,6,8);(H,5,6,7)
InChIKeyKIUMVBPSEVNYQD-UHFFFAOYSA-N
XLogP0.11
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The IUPAC name of 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid (CID 19978576) is 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The canonical SMILES for 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid is Nc1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The InChIKey is KIUMVBPSEVNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S.CHF3O3S/c6-5-8-7-4-1-3(10)2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2,(H2,6,8);(H,5,6,7).
What are the key properties of 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid has a molecular weight of 306.29 g/mol, XLogP of 0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 19978576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).