(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine

C11H11FN4 — CID 138543248

IUPAC(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
SMILESNc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C11H11FN4/c12-8-6-9(7-4-2-1-3-5-7)16-10(8)14-11(13)15-16/h1-5,8-9H,6H2,(H2,13,15)/t8-,9-/m0/s1
InChIKeyXSNGOIUKHSUXAO-IUCAKERBSA-N
MW218.24 g/mol
LogP1.86
Rot. Bonds1

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

(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine (PubChem CID 138543248) has the molecular formula C11H11FN4 and a molecular weight of 218.24 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
PubChem CID138543248
Molecular FormulaC11H11FN4
Molecular Weight218.24 g/mol
Exact Mass218.10
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
SMILESNc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C11H11FN4/c12-8-6-9(7-4-2-1-3-5-7)16-10(8)14-11(13)15-16/h1-5,8-9H,6H2,(H2,13,15)/t8-,9-/m0/s1
InChIKeyXSNGOIUKHSUXAO-IUCAKERBSA-N
XLogP1.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine with MolForge

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Related Compounds

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US11098058, Example 47
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US11098058, Example 106
CID 137408051

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine (CID 138543248) is (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine is Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine?
The InChIKey is XSNGOIUKHSUXAO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H11FN4/c12-8-6-9(7-4-2-1-3-5-7)16-10(8)14-11(13)15-16/h1-5,8-9H,6H2,(H2,13,15)/t8-,9-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine?
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine has a molecular weight of 218.24 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine is sourced from PubChem (CID 138543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).