(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C17H21F3N4O3S — CID 155827390

IUPAC(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc([C@@H]2C[C@H]3CN(Cc4sccc4C)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-9-3-4-21-14(9)8-19-6-11-5-12(20-13(11)7-19)15-16-10(2)17-18-15;3-2(4,5)1(6)7/h3-4,11-13H,5-8H2,1-2H3,(H,16,17,18);(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyGLAJTPADJPELMQ-GRMSKOJTSA-N
MW418.44 g/mol
LogP3.08
Rot. Bonds3

About (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155827390) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155827390
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc([C@@H]2C[C@H]3CN(Cc4sccc4C)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-9-3-4-21-14(9)8-19-6-11-5-12(20-13(11)7-19)15-16-10(2)17-18-15;3-2(4,5)1(6)7/h3-4,11-13H,5-8H2,1-2H3,(H,16,17,18);(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyGLAJTPADJPELMQ-GRMSKOJTSA-N
XLogP3.08
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97369306
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155838664
(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845800
(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155849723
(2S,3aR,6aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125193534
(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125193695
(2S,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125196150
[(2S,3aR,6aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone
CID 134690211
(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369309
(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97369317
(2R,3aS,7aS)-6-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369634
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97392514

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155827390) is (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc([C@@H]2C[C@H]3CN(Cc4sccc4C)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is GLAJTPADJPELMQ-GRMSKOJTSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-9-3-4-21-14(9)8-19-6-11-5-12(20-13(11)7-19)15-16-10(2)17-18-15;3-2(4,5)1(6)7/h3-4,11-13H,5-8H2,1-2H3,(H,16,17,18);(H,6,7)/t11-,12-,13+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 418.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).