(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

C12H11F4N3OS — CID 138605539

IUPAC(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
SMILESO=[S@](CF)c1nc2n(n1)[C@H](C1CC(F)=CC=C1F)C[C@@H]2F
InChIInChI=1S/C12H11F4N3OS/c13-5-21(20)12-17-11-9(16)4-10(19(11)18-12)7-3-6(14)1-2-8(7)15/h1-2,7,9-10H,3-5H2/t7?,9-,10-,21+/m0/s1
InChIKeyCYSZTZGGDVAQMS-YMISKPABSA-N
MW321.30 g/mol
LogP2.99
Rot. Bonds3

About (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

(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 (PubChem CID 138605539) has the molecular formula C12H11F4N3OS and a molecular weight of 321.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605539
Molecular FormulaC12H11F4N3OS
Molecular Weight321.30 g/mol
Exact Mass321.06
IUPAC Name(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
SMILESO=[S@](CF)c1nc2n(n1)[C@H](C1CC(F)=CC=C1F)C[C@@H]2F
InChIInChI=1S/C12H11F4N3OS/c13-5-21(20)12-17-11-9(16)4-10(19(11)18-12)7-3-6(14)1-2-8(7)15/h1-2,7,9-10H,3-5H2/t7?,9-,10-,21+/m0/s1
InChIKeyCYSZTZGGDVAQMS-YMISKPABSA-N
XLogP2.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[S@](CF)c1nc2n(n1)[C@H](C1CC(F)=CC=C1F)C[C@@H]2F.
What is the InChIKey of (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?
The InChIKey is CYSZTZGGDVAQMS-YMISKPABSA-N. The full InChI is InChI=1S/C12H11F4N3OS/c13-5-21(20)12-17-11-9(16)4-10(19(11)18-12)7-3-6(14)1-2-8(7)15/h1-2,7,9-10H,3-5H2/t7?,9-,10-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138605539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).