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

C13H10F2N4OS — CID 138586102

IUPAC2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESN#CC[S@@](=O)c1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H]2F
InChIInChI=1S/C13H10F2N4OS/c14-9-3-1-8(2-4-9)11-7-10(15)12-17-13(18-19(11)12)21(20)6-5-16/h1-4,10-11H,6-7H2/t10-,11-,21+/m0/s1
InChIKeyFRWORNHIXQNMHG-ZPMVXHMNSA-N
MW308.31 g/mol
LogP2.05
Rot. Bonds3

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

2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (PubChem CID 138586102) has the molecular formula C13H10F2N4OS and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.

Molecular Properties

Compound Name2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
PubChem CID138586102
Molecular FormulaC13H10F2N4OS
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESN#CC[S@@](=O)c1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H]2F
InChIInChI=1S/C13H10F2N4OS/c14-9-3-1-8(2-4-9)11-7-10(15)12-17-13(18-19(11)12)21(20)6-5-16/h1-4,10-11H,6-7H2/t10-,11-,21+/m0/s1
InChIKeyFRWORNHIXQNMHG-ZPMVXHMNSA-N
XLogP2.05
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The IUPAC name of 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (CID 138586102) is 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.
What is the SMILES notation for 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The canonical SMILES for 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is N#CC[S@@](=O)c1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H]2F.
What is the InChIKey of 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The InChIKey is FRWORNHIXQNMHG-ZPMVXHMNSA-N. The full InChI is InChI=1S/C13H10F2N4OS/c14-9-3-1-8(2-4-9)11-7-10(15)12-17-13(18-19(11)12)21(20)6-5-16/h1-4,10-11H,6-7H2/t10-,11-,21+/m0/s1.
What are the key properties of 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile has a molecular weight of 308.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(5S,7S)-7-fluoro-5-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is sourced from PubChem (CID 138586102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).