(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

C15H18F3N3O3S — CID 138605486

IUPAC(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
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)(=O)CCOC(F)F)nn21
InChIInChI=1S/C15H18F3N3O3S/c1-3-4-5-6-10(2)12-9-11(16)13-19-15(20-21(12)13)25(22,23)8-7-24-14(17)18/h3-6,11-12,14H,2,7-9H2,1H3/b4-3-,6-5-/t11-,12-/m0/s1
InChIKeyIRWFQKMSFCETFR-PQAUAXEHSA-N
MW377.39 g/mol
LogP2.93
Rot. Bonds8

About (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

(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 (PubChem CID 138605486) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605486
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name(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
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)(=O)CCOC(F)F)nn21
InChIInChI=1S/C15H18F3N3O3S/c1-3-4-5-6-10(2)12-9-11(16)13-19-15(20-21(12)13)25(22,23)8-7-24-14(17)18/h3-6,11-12,14H,2,7-9H2,1H3/b4-3-,6-5-/t11-,12-/m0/s1
InChIKeyIRWFQKMSFCETFR-PQAUAXEHSA-N
XLogP2.93
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)(=O)CCOC(F)F)nn21.
What is the InChIKey of (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?
The InChIKey is IRWFQKMSFCETFR-PQAUAXEHSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-3-4-5-6-10(2)12-9-11(16)13-19-15(20-21(12)13)25(22,23)8-7-24-14(17)18/h3-6,11-12,14H,2,7-9H2,1H3/b4-3-,6-5-/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138605486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).