7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C13H13F2N3OS — CID 142577270

IUPAC7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)S(=O)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C13H13F2N3OS/c1-8(14)20(19)13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyCDZUUNKCRFXPSJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.70
Rot. Bonds3

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

7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 142577270) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID142577270
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)S(=O)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C13H13F2N3OS/c1-8(14)20(19)13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyCDZUUNKCRFXPSJ-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

7-fluoro-5-phenyl-2-[(R)-propan-2-ylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170306894
(5S,7S)-7-fluoro-2-(fluoromethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138585921
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586198
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylpropan-1-one
CID 138504526
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543223
(5S,7S)-2-[(R)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159751772
(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
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
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-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 142577270) is 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(F)S(=O)c1nc2n(n1)C(c1ccccc1)CC2F.
What is the InChIKey of 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is CDZUUNKCRFXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c1-8(14)20(19)13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3.
What are the key properties of 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 297.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 142577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).