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

C15H16FN3 — CID 138543219

IUPAC(5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC1CC1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H16FN3/c1-9-7-11(9)14-17-15-12(16)8-13(19(15)18-14)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11?,12-,13-/m0/s1
InChIKeyMUJRUMLHIAZTAZ-DCPRQKDISA-N
MW257.31 g/mol
LogP3.41
Rot. Bonds2

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

(5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543219) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543219
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name(5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC1CC1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H16FN3/c1-9-7-11(9)14-17-15-12(16)8-13(19(15)18-14)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11?,12-,13-/m0/s1
InChIKeyMUJRUMLHIAZTAZ-DCPRQKDISA-N
XLogP3.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.41
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-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543219) is (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC1CC1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is MUJRUMLHIAZTAZ-DCPRQKDISA-N. The full InChI is InChI=1S/C15H16FN3/c1-9-7-11(9)14-17-15-12(16)8-13(19(15)18-14)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11?,12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 257.31 g/mol, XLogP of 3.41, 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-2-(2-methylcyclopropyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).