(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

C12H13F2N3OS — CID 138605471

IUPAC(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
SMILESC[S@](=O)c1nc2n(n1)[C@H](C1C=C(F)C=CC1)C[C@@H]2F
InChIInChI=1S/C12H13F2N3OS/c1-19(18)12-15-11-9(14)6-10(17(11)16-12)7-3-2-4-8(13)5-7/h2,4-5,7,9-10H,3,6H2,1H3/t7?,9-,10-,19-/m0/s1
InChIKeyMQLNIVAGLQAGTA-FSJPMMSPSA-N
MW285.32 g/mol
LogP2.40
Rot. Bonds2

About (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

(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 (PubChem CID 138605471) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605471
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(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
SMILESC[S@](=O)c1nc2n(n1)[C@H](C1C=C(F)C=CC1)C[C@@H]2F
InChIInChI=1S/C12H13F2N3OS/c1-19(18)12-15-11-9(14)6-10(17(11)16-12)7-3-2-4-8(13)5-7/h2,4-5,7,9-10H,3,6H2,1H3/t7?,9-,10-,19-/m0/s1
InChIKeyMQLNIVAGLQAGTA-FSJPMMSPSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[S@](=O)c1nc2n(n1)[C@H](C1C=C(F)C=CC1)C[C@@H]2F.
What is the InChIKey of (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?
The InChIKey is MQLNIVAGLQAGTA-FSJPMMSPSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-19(18)12-15-11-9(14)6-10(17(11)16-12)7-3-2-4-8(13)5-7/h2,4-5,7,9-10H,3,6H2,1H3/t7?,9-,10-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 285.32 g/mol, XLogP of 2.40, 2 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-(3-fluorocyclohexa-2,4-dien-1-yl)-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).