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

C13H11FN4S — CID 138585968

IUPAC2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H11FN4S/c14-10-8-11(9-4-2-1-3-5-9)18-12(10)16-13(17-18)19-7-6-15/h1-5,10-11H,7-8H2/t10-,11-/m0/s1
InChIKeyMLXOSLNKFNXBCM-QWRGUYRKSA-N
MW274.32 g/mol
LogP2.90
Rot. Bonds3

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

2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile (PubChem CID 138585968) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile
PubChem CID138585968
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H11FN4S/c14-10-8-11(9-4-2-1-3-5-9)18-12(10)16-13(17-18)19-7-6-15/h1-5,10-11H,7-8H2/t10-,11-/m0/s1
InChIKeyMLXOSLNKFNXBCM-QWRGUYRKSA-N
XLogP2.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile (CID 138585968) is 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is MLXOSLNKFNXBCM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H11FN4S/c14-10-8-11(9-4-2-1-3-5-9)18-12(10)16-13(17-18)19-7-6-15/h1-5,10-11H,7-8H2/t10-,11-/m0/s1.
What are the key properties of 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile?
2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 138585968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).