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

C14H16FN3OS — CID 138605532

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=[S@@](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C14H16FN3OS/c15-11-8-12(9-4-2-1-3-5-9)18-13(11)16-14(17-18)20(19)10-6-7-10/h1-4,9-12H,5-8H2/t9?,11-,12-,20+/m0/s1
InChIKeyILMPLNCTXDGMAD-MAOYTVRJSA-N
MW293.37 g/mol
LogP2.64
Rot. Bonds3

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

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605532) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-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-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605532
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=[S@@](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C14H16FN3OS/c15-11-8-12(9-4-2-1-3-5-9)18-13(11)16-14(17-18)20(19)10-6-7-10/h1-4,9-12H,5-8H2/t9?,11-,12-,20+/m0/s1
InChIKeyILMPLNCTXDGMAD-MAOYTVRJSA-N
XLogP2.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-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-[(R)-cyclopropylsulfinyl]-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-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605532) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-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-[(R)-cyclopropylsulfinyl]-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-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=[S@@](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ILMPLNCTXDGMAD-MAOYTVRJSA-N. The full InChI is InChI=1S/C14H16FN3OS/c15-11-8-12(9-4-2-1-3-5-9)18-13(11)16-14(17-18)20(19)10-6-7-10/h1-4,9-12H,5-8H2/t9?,11-,12-,20+/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 293.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).