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

C14H15F2N3 — CID 138543223

IUPAC(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC[C@H](F)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H15F2N3/c1-2-10(15)13-17-14-11(16)8-12(19(14)18-13)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyJIPSYAYOKKTEGZ-SRVKXCTJSA-N
MW263.29 g/mol
LogP3.70
Rot. Bonds3

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

(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543223) has the molecular formula C14H15F2N3 and a molecular weight of 263.29 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543223
Molecular FormulaC14H15F2N3
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC[C@H](F)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H15F2N3/c1-2-10(15)13-17-14-11(16)8-12(19(14)18-13)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyJIPSYAYOKKTEGZ-SRVKXCTJSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.70
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-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543223) is (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-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-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC[C@H](F)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JIPSYAYOKKTEGZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H15F2N3/c1-2-10(15)13-17-14-11(16)8-12(19(14)18-13)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 263.29 g/mol, XLogP of 3.70, 3 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-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).