(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

C13H15F2N3OS — CID 138605464

IUPAC(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
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@](C)=O)nn21
InChIInChI=1S/C13H15F2N3OS/c1-4-5-6-9(14)8(2)11-7-10(15)12-16-13(20(3)19)17-18(11)12/h4-6,10-11H,2,7H2,1,3H3/b5-4-,9-6+/t10-,11-,20-/m0/s1
InChIKeyNJPZGOQONMHFTP-OWNHVSFDSA-N
MW299.35 g/mol
LogP2.96
Rot. Bonds4

About (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

(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 (PubChem CID 138605464) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605464
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(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
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@](C)=O)nn21
InChIInChI=1S/C13H15F2N3OS/c1-4-5-6-9(14)8(2)11-7-10(15)12-16-13(20(3)19)17-18(11)12/h4-6,10-11H,2,7H2,1,3H3/b5-4-,9-6+/t10-,11-,20-/m0/s1
InChIKeyNJPZGOQONMHFTP-OWNHVSFDSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@](C)=O)nn21.
What is the InChIKey of (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?
The InChIKey is NJPZGOQONMHFTP-OWNHVSFDSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-4-5-6-9(14)8(2)11-7-10(15)12-16-13(20(3)19)17-18(11)12/h4-6,10-11H,2,7H2,1,3H3/b5-4-,9-6+/t10-,11-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 299.35 g/mol, XLogP of 2.96, 4 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-[(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 is sourced from PubChem (CID 138605464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).