(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H15F2N3 — CID 143770195

IUPAC(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C(F)=C(F)\C(=C/C)[C@@H]1CCn2nc(C=C)nc21
InChIInChI=1S/C14H15F2N3/c1-4-9(13(16)11(15)5-2)10-7-8-19-14(10)17-12(6-3)18-19/h4-6,10H,2-3,7-8H2,1H3/b9-4-,13-11-/t10-/m0/s1
InChIKeyJHYHHJHUEPUKIC-ADOAOWDDSA-N
MW263.29 g/mol
LogP3.69
Rot. Bonds4

About (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 143770195) has the molecular formula C14H15F2N3 and a molecular weight of 263.29 g/mol. Its IUPAC name is (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID143770195
Molecular FormulaC14H15F2N3
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C(F)=C(F)\C(=C/C)[C@@H]1CCn2nc(C=C)nc21
InChIInChI=1S/C14H15F2N3/c1-4-9(13(16)11(15)5-2)10-7-8-19-14(10)17-12(6-3)18-19/h4-6,10H,2-3,7-8H2,1H3/b9-4-,13-11-/t10-/m0/s1
InChIKeyJHYHHJHUEPUKIC-ADOAOWDDSA-N
XLogP3.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571886
(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412513
2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
(5S)-5-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553481
(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
(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
2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553911
(5S,7S)-2-[(R)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553912
(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553913
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone
CID 142514989

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 143770195) is (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C/C(F)=C(F)\C(=C/C)[C@@H]1CCn2nc(C=C)nc21.
What is the InChIKey of (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JHYHHJHUEPUKIC-ADOAOWDDSA-N. The full InChI is InChI=1S/C14H15F2N3/c1-4-9(13(16)11(15)5-2)10-7-8-19-14(10)17-12(6-3)18-19/h4-6,10H,2-3,7-8H2,1H3/b9-4-,13-11-/t10-/m0/s1.
What are the key properties of (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 263.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 143770195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).