(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H13F2N3O3S — CID 138586119

IUPAC(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1COC1
InChIInChI=1S/C14H13F2N3O3S/c15-9-3-1-2-8(4-9)12-5-11(16)13-17-14(18-19(12)13)23(20,21)10-6-22-7-10/h1-4,10-12H,5-7H2/t11-,12-/m0/s1
InChIKeyBTPMAQOSCSJZOB-RYUDHWBXSA-N
MW341.34 g/mol
LogP1.59
Rot. Bonds3

About (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586119) has the molecular formula C14H13F2N3O3S and a molecular weight of 341.34 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586119
Molecular FormulaC14H13F2N3O3S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1COC1
InChIInChI=1S/C14H13F2N3O3S/c15-9-3-1-2-8(4-9)12-5-11(16)13-17-14(18-19(12)13)23(20,21)10-6-22-7-10/h1-4,10-12H,5-7H2/t11-,12-/m0/s1
InChIKeyBTPMAQOSCSJZOB-RYUDHWBXSA-N
XLogP1.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170341337
(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol
CID 142577300
(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138585937
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
CID 162004648
3-(3-fluorophenyl)-4-pyridin-4-ylsulfonylmorpholine
CID 154763427
7-fluoro-5-phenyl-2-[(R)-propan-2-ylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170306894
7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
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(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586119) is (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1COC1.
What is the InChIKey of (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is BTPMAQOSCSJZOB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H13F2N3O3S/c15-9-3-1-2-8(4-9)12-5-11(16)13-17-14(18-19(12)13)23(20,21)10-6-22-7-10/h1-4,10-12H,5-7H2/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 341.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).