2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile

C14H14F2N4OS — CID 138605526

IUPAC2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@@](=O)CC#N)nn21
InChIInChI=1S/C14H14F2N4OS/c1-3-4-5-10(15)9(2)12-8-11(16)13-18-14(19-20(12)13)22(21)7-6-17/h3-5,11-12H,2,7-8H2,1H3/b4-3-,10-5+/t11-,12-,22-/m0/s1
InChIKeyQXNFUTVKLGNTEY-BCCBCCTMSA-N
MW324.36 g/mol
LogP2.85
Rot. Bonds5

About 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile

2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (PubChem CID 138605526) has the molecular formula C14H14F2N4OS and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.

Molecular Properties

Compound Name2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
PubChem CID138605526
Molecular FormulaC14H14F2N4OS
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@@](=O)CC#N)nn21
InChIInChI=1S/C14H14F2N4OS/c1-3-4-5-10(15)9(2)12-8-11(16)13-18-14(19-20(12)13)22(21)7-6-17/h3-5,11-12H,2,7-8H2,1H3/b4-3-,10-5+/t11-,12-,22-/m0/s1
InChIKeyQXNFUTVKLGNTEY-BCCBCCTMSA-N
XLogP2.85
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The IUPAC name of 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (CID 138605526) is 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.
What is the SMILES notation for 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The canonical SMILES for 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is C=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](F)c2nc([S@@](=O)CC#N)nn21.
What is the InChIKey of 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The InChIKey is QXNFUTVKLGNTEY-BCCBCCTMSA-N. The full InChI is InChI=1S/C14H14F2N4OS/c1-3-4-5-10(15)9(2)12-8-11(16)13-18-14(19-20(12)13)22(21)7-6-17/h3-5,11-12H,2,7-8H2,1H3/b4-3-,10-5+/t11-,12-,22-/m0/s1.
What are the key properties of 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is sourced from PubChem (CID 138605526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).