(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol

C16H18F3N3O3S — CID 142577300

IUPAC(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CCC1.OC(F)F
InChIInChI=1S/C15H16FN3O2S.CH2F2O/c16-12-9-13(10-5-2-1-3-6-10)19-14(12)17-15(18-19)22(20,21)11-7-4-8-11;2-1(3)4/h1-3,5-6,11-13H,4,7-9H2;1,4H/t12-,13-;/m0./s1
InChIKeyGEBNDWRVHUXZDB-QNTKWALQSA-N
MW389.40 g/mol
LogP2.81
Rot. Bonds3

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

(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol (PubChem CID 142577300) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol.

Molecular Properties

Compound Name(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol
PubChem CID142577300
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CCC1.OC(F)F
InChIInChI=1S/C15H16FN3O2S.CH2F2O/c16-12-9-13(10-5-2-1-3-6-10)19-14(12)17-15(18-19)22(20,21)11-7-4-8-11;2-1(3)4/h1-3,5-6,11-13H,4,7-9H2;1,4H/t12-,13-;/m0./s1
InChIKeyGEBNDWRVHUXZDB-QNTKWALQSA-N
XLogP2.81
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol?
The IUPAC name of (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol (CID 142577300) is (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol.
What is the SMILES notation for (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol?
The canonical SMILES for (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol is O=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CCC1.OC(F)F.
What is the InChIKey of (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol?
The InChIKey is GEBNDWRVHUXZDB-QNTKWALQSA-N. The full InChI is InChI=1S/C15H16FN3O2S.CH2F2O/c16-12-9-13(10-5-2-1-3-6-10)19-14(12)17-15(18-19)22(20,21)11-7-4-8-11;2-1(3)4/h1-3,5-6,11-13H,4,7-9H2;1,4H/t12-,13-;/m0./s1.
What are the key properties of (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol?
(5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol has a molecular weight of 389.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-cyclobutylsulfonyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;difluoromethanol is sourced from PubChem (CID 142577300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).