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

C12H9F4N3S — CID 170341337

IUPAC2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFc1cccc(C2CC(F)c3nc(SC(F)F)nn32)c1
InChIInChI=1S/C12H9F4N3S/c13-7-3-1-2-6(4-7)9-5-8(14)10-17-12(18-19(9)10)20-11(15)16/h1-4,8-9,11H,5H2
InChIKeyZOKOTRVXKSETAU-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.74
Rot. Bonds3

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

2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 170341337) has the molecular formula C12H9F4N3S and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID170341337
Molecular FormulaC12H9F4N3S
Molecular Weight303.28 g/mol
Exact Mass303.05
IUPAC Name2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFc1cccc(C2CC(F)c3nc(SC(F)F)nn32)c1
InChIInChI=1S/C12H9F4N3S/c13-7-3-1-2-6(4-7)9-5-8(14)10-17-12(18-19(9)10)20-11(15)16/h1-4,8-9,11H,5H2
InChIKeyZOKOTRVXKSETAU-UHFFFAOYSA-N
XLogP3.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 170341337) is 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Fc1cccc(C2CC(F)c3nc(SC(F)F)nn32)c1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ZOKOTRVXKSETAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3S/c13-7-3-1-2-6(4-7)9-5-8(14)10-17-12(18-19(9)10)20-11(15)16/h1-4,8-9,11H,5H2.
What are the key properties of 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 303.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 170341337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).