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

C14H14F3N3 — CID 138553910

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](C2C=CC=CC2)n2nc(C3CC3(F)F)nc21
InChIInChI=1S/C14H14F3N3/c15-10-6-11(8-4-2-1-3-5-8)20-13(10)18-12(19-20)9-7-14(9,16)17/h1-4,8-11H,5-7H2/t8?,9?,10-,11-/m0/s1
InChIKeyXKRZRDMQESFIII-TVUZUIDESA-N
MW281.28 g/mol
LogP3.49
Rot. Bonds2

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

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553910) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553910
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](C2C=CC=CC2)n2nc(C3CC3(F)F)nc21
InChIInChI=1S/C14H14F3N3/c15-10-6-11(8-4-2-1-3-5-8)20-13(10)18-12(19-20)9-7-14(9,16)17/h1-4,8-11H,5-7H2/t8?,9?,10-,11-/m0/s1
InChIKeyXKRZRDMQESFIII-TVUZUIDESA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553910) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H]1C[C@@H](C2C=CC=CC2)n2nc(C3CC3(F)F)nc21.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is XKRZRDMQESFIII-TVUZUIDESA-N. The full InChI is InChI=1S/C14H14F3N3/c15-10-6-11(8-4-2-1-3-5-8)20-13(10)18-12(19-20)9-7-14(9,16)17/h1-4,8-11H,5-7H2/t8?,9?,10-,11-/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 281.28 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(2,2-difluorocyclopropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).