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

C13H13F4N3OS — CID 142577257

IUPAC5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C(C(\F)=C(/C)F)/C1CC(F)c2nc(S(=O)CF)nn21
InChIInChI=1S/C13H13F4N3OS/c1-3-4-8(11(17)7(2)15)10-5-9(16)12-18-13(19-20(10)12)22(21)6-14/h3-4,9-10H,1,5-6H2,2H3/b8-4-,11-7-
InChIKeyWNSCKOVOXIOYDK-DAOKFOGXSA-N
MW335.33 g/mol
LogP3.55
Rot. Bonds5

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

5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 142577257) has the molecular formula C13H13F4N3OS and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID142577257
Molecular FormulaC13H13F4N3OS
Molecular Weight335.33 g/mol
Exact Mass335.07
IUPAC Name5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C(C(\F)=C(/C)F)/C1CC(F)c2nc(S(=O)CF)nn21
InChIInChI=1S/C13H13F4N3OS/c1-3-4-8(11(17)7(2)15)10-5-9(16)12-18-13(19-20(10)12)22(21)6-14/h3-4,9-10H,1,5-6H2,2H3/b8-4-,11-7-
InChIKeyWNSCKOVOXIOYDK-DAOKFOGXSA-N
XLogP3.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605411
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605447
(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605464
(5S,7S)-5-(3-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-2-(difluoromethylsulfonyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605469
(5S,7S)-7-fluoro-5-(3-fluorocyclohexa-2,4-dien-1-yl)-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605471
2-[(S)-[(5S,7S)-7-fluoro-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605483
(5S,7S)-2-[2-(difluoromethoxy)ethylsulfonyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605486
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605526
(5S,7S)-5-(2,5-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(S)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605539
(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577277
(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577289
(5S,7S)-2-(3,3-difluorocyclobutyl)sulfinyl-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577299

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 142577257) is 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C/C=C(C(\F)=C(/C)F)/C1CC(F)c2nc(S(=O)CF)nn21.
What is the InChIKey of 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WNSCKOVOXIOYDK-DAOKFOGXSA-N. The full InChI is InChI=1S/C13H13F4N3OS/c1-3-4-8(11(17)7(2)15)10-5-9(16)12-18-13(19-20(10)12)22(21)6-14/h3-4,9-10H,1,5-6H2,2H3/b8-4-,11-7-.
What are the key properties of 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 335.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 142577257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).