(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H18FN3 — CID 134571253

IUPAC(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C15H18FN3/c1-15(2,3)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyOQYDIOQUSBKMPL-NEPJUHHUSA-N
MW259.33 g/mol
LogP3.58
Rot. Bonds1

About (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571253) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571253
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C15H18FN3/c1-15(2,3)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyOQYDIOQUSBKMPL-NEPJUHHUSA-N
XLogP3.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543274
CID 174072498
CID 174072498
CID 174072405
CID 174072405
2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297266
(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
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-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
(2-tert-butyl-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methanamine
CID 82566161
2-(2,2-difluorocyclopropyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543296
(5S,7S)-2-(2-cyclopropylethynyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543227

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 134571253) is (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(C)(C)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2F.
What is the InChIKey of (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is OQYDIOQUSBKMPL-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18FN3/c1-15(2,3)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 259.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).