2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H10F5N3O2S — CID 155092329

IUPAC2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)C(c1cc(F)ccc1F)CC2F)C1CC1(F)F
InChIInChI=1S/C14H10F5N3O2S/c15-6-1-2-8(16)7(3-6)10-4-9(17)12-20-13(21-22(10)12)25(23,24)11-5-14(11,18)19/h1-3,9-11H,4-5H2
InChIKeyDLKPEBBRYZMGPM-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.74
Rot. Bonds3

About 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 155092329) has the molecular formula C14H10F5N3O2S and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID155092329
Molecular FormulaC14H10F5N3O2S
Molecular Weight379.31 g/mol
Exact Mass379.04
IUPAC Name2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)C(c1cc(F)ccc1F)CC2F)C1CC1(F)F
InChIInChI=1S/C14H10F5N3O2S/c15-6-1-2-8(16)7(3-6)10-4-9(17)12-20-13(21-22(10)12)25(23,24)11-5-14(11,18)19/h1-3,9-11H,4-5H2
InChIKeyDLKPEBBRYZMGPM-UHFFFAOYSA-N
XLogP2.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 155092329) is 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)C(c1cc(F)ccc1F)CC2F)C1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is DLKPEBBRYZMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O2S/c15-6-1-2-8(16)7(3-6)10-4-9(17)12-20-13(21-22(10)12)25(23,24)11-5-14(11,18)19/h1-3,9-11H,4-5H2.
What are the key properties of 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 379.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 155092329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).