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

C14H14F3N3 — CID 138553531

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC(F)/C=C/c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H14F3N3/c15-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)7-6-12(16)17/h1-4,6-7,9-12H,5,8H2/b7-6+/t9?,10-,11-/m0/s1
InChIKeyZRXGDQJTUNFUNS-DUVDBEFPSA-N
MW281.28 g/mol
LogP3.64
Rot. Bonds3

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

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553531) 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-[(E)-3,3-difluoroprop-1-enyl]-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-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553531
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC(F)/C=C/c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H14F3N3/c15-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)7-6-12(16)17/h1-4,6-7,9-12H,5,8H2/b7-6+/t9?,10-,11-/m0/s1
InChIKeyZRXGDQJTUNFUNS-DUVDBEFPSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-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-[(E)-3,3-difluoroprop-1-enyl]-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-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553531) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-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-[(E)-3,3-difluoroprop-1-enyl]-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-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is FC(F)/C=C/c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ZRXGDQJTUNFUNS-DUVDBEFPSA-N. The full InChI is InChI=1S/C14H14F3N3/c15-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)7-6-12(16)17/h1-4,6-7,9-12H,5,8H2/b7-6+/t9?,10-,11-/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-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 3.64, 3 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-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).