(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H13F4N3O2S — CID 138585937

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1C(F)(F)F
InChIInChI=1S/C15H13F4N3O2S/c16-10-7-11(8-4-2-1-3-5-8)22-13(10)20-14(21-22)25(23,24)12-6-9(12)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10-,11-,12?/m0/s1
InChIKeySDPIIOQRLCBXCA-YECOWLKZSA-N
MW375.35 g/mol
LogP3.01
Rot. Bonds3

About (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585937) has the molecular formula C15H13F4N3O2S and a molecular weight of 375.35 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585937
Molecular FormulaC15H13F4N3O2S
Molecular Weight375.35 g/mol
Exact Mass375.07
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1C(F)(F)F
InChIInChI=1S/C15H13F4N3O2S/c16-10-7-11(8-4-2-1-3-5-8)22-13(10)20-14(21-22)25(23,24)12-6-9(12)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10-,11-,12?/m0/s1
InChIKeySDPIIOQRLCBXCA-YECOWLKZSA-N
XLogP3.01
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol
CID 142577300
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 137408328
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
CID 174072498
CID 174072498
2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543274
2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid
CID 138585931
7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543348
(5R,7R)-7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408268
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
(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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (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) is (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1C(F)(F)F.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SDPIIOQRLCBXCA-YECOWLKZSA-N. The full InChI is InChI=1S/C15H13F4N3O2S/c16-10-7-11(8-4-2-1-3-5-8)22-13(10)20-14(21-22)25(23,24)12-6-9(12)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10-,11-,12?/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 375.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).