(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C17H20FN3 — CID 167297262

IUPAC(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=CC1C[C@@H](c2ccccc2)n2nc(C(C)(F)CC)nc21
InChIInChI=1S/C17H20FN3/c1-4-12-11-14(13-9-7-6-8-10-13)21-15(12)19-16(20-21)17(3,18)5-2/h4,6-10,12,14H,1,5,11H2,2-3H3/t12?,14-,17?/m0/s1
InChIKeyZZGRWWIAOZHVGV-TVIZTDCDSA-N
MW285.37 g/mol
LogP4.14
Rot. Bonds4

About (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297262) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297262
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=CC1C[C@@H](c2ccccc2)n2nc(C(C)(F)CC)nc21
InChIInChI=1S/C17H20FN3/c1-4-12-11-14(13-9-7-6-8-10-13)21-15(12)19-16(20-21)17(3,18)5-2/h4,6-10,12,14H,1,5,11H2,2-3H3/t12?,14-,17?/m0/s1
InChIKeyZZGRWWIAOZHVGV-TVIZTDCDSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543274
(2-tert-butyl-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methanamine
CID 82566161
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
CID 174072498
CID 174072498
CID 174072405
CID 174072405
(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
7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543348
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543223
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
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517

Frequently Asked Questions

What is the IUPAC name of (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297262) is (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=CC1C[C@@H](c2ccccc2)n2nc(C(C)(F)CC)nc21.
What is the InChIKey of (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ZZGRWWIAOZHVGV-TVIZTDCDSA-N. The full InChI is InChI=1S/C17H20FN3/c1-4-12-11-14(13-9-7-6-8-10-13)21-15(12)19-16(20-21)17(3,18)5-2/h4,6-10,12,14H,1,5,11H2,2-3H3/t12?,14-,17?/m0/s1.
What are the key properties of (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 285.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-ethenyl-2-(2-fluorobutan-2-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).