(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H16F3N3O2S — CID 138605439

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC(F)(F)C1
InChIInChI=1S/C15H16F3N3O2S/c16-11-6-12(9-4-2-1-3-5-9)21-13(11)19-14(20-21)24(22,23)10-7-15(17,18)8-10/h1-4,9-12H,5-8H2/t9?,11-,12-/m0/s1
InChIKeySVNFMRFCXWNKNL-WEBCLNCGSA-N
MW359.37 g/mol
LogP2.94
Rot. Bonds3

About (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605439) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605439
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC(F)(F)C1
InChIInChI=1S/C15H16F3N3O2S/c16-11-6-12(9-4-2-1-3-5-9)21-13(11)19-14(20-21)24(22,23)10-7-15(17,18)8-10/h1-4,9-12H,5-8H2/t9?,11-,12-/m0/s1
InChIKeySVNFMRFCXWNKNL-WEBCLNCGSA-N
XLogP2.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-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-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605439) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC(F)(F)C1.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SVNFMRFCXWNKNL-WEBCLNCGSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c16-11-6-12(9-4-2-1-3-5-9)21-13(11)19-14(20-21)24(22,23)10-7-15(17,18)8-10/h1-4,9-12H,5-8H2/t9?,11-,12-/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 359.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).