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

C15H13F4N3 — CID 138543220

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(C3CC3C(F)(F)F)nc21
InChIInChI=1S/C15H13F4N3/c16-11-7-12(8-4-2-1-3-5-8)22-14(11)20-13(21-22)9-6-10(9)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10?,11-,12-/m0/s1
InChIKeyUBRCRPXDHQXFBT-QQFIATSDSA-N
MW311.28 g/mol
LogP3.95
Rot. Bonds2

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

(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543220) has the molecular formula C15H13F4N3 and a molecular weight of 311.28 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543220
Molecular FormulaC15H13F4N3
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(C3CC3C(F)(F)F)nc21
InChIInChI=1S/C15H13F4N3/c16-11-7-12(8-4-2-1-3-5-8)22-14(11)20-13(21-22)9-6-10(9)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10?,11-,12-/m0/s1
InChIKeyUBRCRPXDHQXFBT-QQFIATSDSA-N
XLogP3.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543220) is (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H]1C[C@@H](c2ccccc2)n2nc(C3CC3C(F)(F)F)nc21.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is UBRCRPXDHQXFBT-QQFIATSDSA-N. The full InChI is InChI=1S/C15H13F4N3/c16-11-7-12(8-4-2-1-3-5-8)22-14(11)20-13(21-22)9-6-10(9)15(17,18)19/h1-5,9-12H,6-7H2/t9?,10?,11-,12-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 311.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-2-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).