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

C15H19FN4OS — CID 142577305

IUPAC2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile
SMILESC/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C(C)(C)C#N)nn21
InChIInChI=1S/C15H19FN4OS/c1-5-7-10(6-2)12-8-11(16)13-18-14(19-20(12)13)22(21)15(3,4)9-17/h5-7,11-12H,8H2,1-4H3/b7-5-,10-6+/t11-,12-,22?/m0/s1
InChIKeyDBFDPQNZKYMJNE-ZPSNFNDSSA-N
MW322.41 g/mol
LogP3.17
Rot. Bonds4

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

2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile (PubChem CID 142577305) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile
PubChem CID142577305
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile
SMILESC/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C(C)(C)C#N)nn21
InChIInChI=1S/C15H19FN4OS/c1-5-7-10(6-2)12-8-11(16)13-18-14(19-20(12)13)22(21)15(3,4)9-17/h5-7,11-12H,8H2,1-4H3/b7-5-,10-6+/t11-,12-,22?/m0/s1
InChIKeyDBFDPQNZKYMJNE-ZPSNFNDSSA-N
XLogP3.17
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605447
(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605464
2-[(S)-[(5S,7S)-7-fluoro-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605483
(5S,7S)-2-[2-(difluoromethoxy)ethylsulfonyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605486
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
5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577257
(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577289
(5S,7S)-2-(3,3-difluorocyclobutyl)sulfinyl-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577299
(5S,7S)-2-(2,2-difluoroethylsulfinyl)-7-fluoro-5-[(Z)-hex-4-en-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577360
2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577369
(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167284951

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile (CID 142577305) is 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile is C/C=C\C(=C/C)[C@@H]1C[C@H](F)c2nc(S(=O)C(C)(C)C#N)nn21.
What is the InChIKey of 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile?
The InChIKey is DBFDPQNZKYMJNE-ZPSNFNDSSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-5-7-10(6-2)12-8-11(16)13-18-14(19-20(12)13)22(21)15(3,4)9-17/h5-7,11-12H,8H2,1-4H3/b7-5-,10-6+/t11-,12-,22?/m0/s1.
What are the key properties of 2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile?
2-[[(5S,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile has a molecular weight of 322.41 g/mol, XLogP of 3.17, 4 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-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]-2-methylpropanenitrile is sourced from PubChem (CID 142577305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).