(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C12H12F5N3S — CID 142577289

IUPAC(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C(\C=C(/C)F)[C@@H]1C[C@H](F)c2nc(SC(F)(F)F)nn21
InChIInChI=1S/C12H12F5N3S/c1-3-7(4-6(2)13)9-5-8(14)10-18-11(19-20(9)10)21-12(15,16)17/h3-4,8-9H,5H2,1-2H3/b6-4+,7-3+/t8-,9-/m0/s1
InChIKeyWFKNNANWPXNIQZ-SJQOPHGFSA-N
MW325.31 g/mol
LogP4.66
Rot. Bonds3

About (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 142577289) has the molecular formula C12H12F5N3S and a molecular weight of 325.31 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID142577289
Molecular FormulaC12H12F5N3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C(\C=C(/C)F)[C@@H]1C[C@H](F)c2nc(SC(F)(F)F)nn21
InChIInChI=1S/C12H12F5N3S/c1-3-7(4-6(2)13)9-5-8(14)10-18-11(19-20(9)10)21-12(15,16)17/h3-4,8-9H,5H2,1-2H3/b6-4+,7-3+/t8-,9-/m0/s1
InChIKeyWFKNNANWPXNIQZ-SJQOPHGFSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole 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

2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605447
(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605464
(5S,7S)-7-fluoro-5-(3-fluorocyclohexa-2,4-dien-1-yl)-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605471
2-[(S)-[(5S,7S)-7-fluoro-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605483
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605526
(5S,7S)-5-(2,5-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(S)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605539
5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577257
(5S,7S)-2-(3,3-difluorocyclobutyl)sulfinyl-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577299
2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile
CID 142577305

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 142577289) is (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C/C=C(\C=C(/C)F)[C@@H]1C[C@H](F)c2nc(SC(F)(F)F)nn21.
What is the InChIKey of (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WFKNNANWPXNIQZ-SJQOPHGFSA-N. The full InChI is InChI=1S/C12H12F5N3S/c1-3-7(4-6(2)13)9-5-8(14)10-18-11(19-20(9)10)21-12(15,16)17/h3-4,8-9H,5H2,1-2H3/b6-4+,7-3+/t8-,9-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 325.31 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 142577289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).