[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium

C12H8F4N3OS+ — CID 174143148

IUPAC[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium
SMILESO=[S+]C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C12H8F4N3OS/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)21-20/h3-5,9H,1-2H2/q+1
InChIKeyWCOOWSMUIQDTAA-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.57
Rot. Bonds3

About [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium

[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium (PubChem CID 174143148) has the molecular formula C12H8F4N3OS+ and a molecular weight of 318.28 g/mol. Its IUPAC name is [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium.

Molecular Properties

Compound Name[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium
PubChem CID174143148
Molecular FormulaC12H8F4N3OS+
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium
SMILESO=[S+]C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C12H8F4N3OS/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)21-20/h3-5,9H,1-2H2/q+1
InChIKeyWCOOWSMUIQDTAA-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate
CID 170307017
6-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557133
(5S)-2-(1-bicyclo[2.1.1]hexanyl)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345518
(5R)-2-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134577395
2-tert-butyl-7-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136839390
(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide
CID 155092353
(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138585881
2-[(5R)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-2-morpholin-4-ylpropanamide
CID 177113684
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 174219340
cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408330
(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563872
6-(3,5-difluorophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene
CID 136840841

Frequently Asked Questions

What is the IUPAC name of [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium?
The IUPAC name of [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium (CID 174143148) is [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium.
What is the SMILES notation for [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium?
The canonical SMILES for [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium is O=[S+]C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2.
What is the InChIKey of [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium?
The InChIKey is WCOOWSMUIQDTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N3OS/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)21-20/h3-5,9H,1-2H2/q+1.
What are the key properties of [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium?
[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium has a molecular weight of 318.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium is sourced from PubChem (CID 174143148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).