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

C14H14ClFN4OS — CID 138605411

IUPAC2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)CC#N)nn21
InChIInChI=1S/C14H14ClFN4OS/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
InChIKeyZUYJANQRWPVHCC-GIEJIERUSA-N
MW340.81 g/mol
LogP3.12
Rot. Bonds5

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

2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (PubChem CID 138605411) has the molecular formula C14H14ClFN4OS and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.

Molecular Properties

Compound Name2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
PubChem CID138605411
Molecular FormulaC14H14ClFN4OS
Molecular Weight340.81 g/mol
Exact Mass340.06
IUPAC Name2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)CC#N)nn21
InChIInChI=1S/C14H14ClFN4OS/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
InChIKeyZUYJANQRWPVHCC-GIEJIERUSA-N
XLogP3.12
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The IUPAC name of 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile (CID 138605411) is 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile.
What is the SMILES notation for 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The canonical SMILES for 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is C=C(/C(Cl)=C\C=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)CC#N)nn21.
What is the InChIKey of 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
The InChIKey is ZUYJANQRWPVHCC-GIEJIERUSA-N. The full InChI is InChI=1S/C14H14ClFN4OS/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-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile?
2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile has a molecular weight of 340.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile is sourced from PubChem (CID 138605411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).