(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

C15H18F3N3OS — CID 142577299

IUPAC(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
SMILESC/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C3CC(F)(F)C3)nn21
InChIInChI=1S/C15H18F3N3OS/c1-3-5-9(4-2)12-6-11(16)13-19-14(20-21(12)13)23(22)10-7-15(17,18)8-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12-,23?/m0/s1
InChIKeyNYZNZPPNHBIYPN-GOVWOPGVSA-N
MW345.39 g/mol
LogP3.66
Rot. Bonds4

About (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

(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 (PubChem CID 142577299) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142577299
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name(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
SMILESC/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C3CC(F)(F)C3)nn21
InChIInChI=1S/C15H18F3N3OS/c1-3-5-9(4-2)12-6-11(16)13-19-14(20-21(12)13)23(22)10-7-15(17,18)8-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12-,23?/m0/s1
InChIKeyNYZNZPPNHBIYPN-GOVWOPGVSA-N
XLogP3.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605439
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)-2-(2,2-difluorocyclopropyl)sulfonyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605452
(5S,7S)-2-(2,2-difluorocyclopropyl)sulfinyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605455
(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)-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
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605495
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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C3CC(F)(F)C3)nn21.
What is the InChIKey of (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?
The InChIKey is NYZNZPPNHBIYPN-GOVWOPGVSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-3-5-9(4-2)12-6-11(16)13-19-14(20-21(12)13)23(22)10-7-15(17,18)8-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142577299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).