(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

C13H18F3N3OS — CID 142577360

IUPAC(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
SMILESC/C=C\C(CC)[C@@H]1C[C@H](F)c2nc(S(=O)CC(F)F)nn21
InChIInChI=1S/C13H18F3N3OS/c1-3-5-8(4-2)10-6-9(14)12-17-13(18-19(10)12)21(20)7-11(15)16/h3,5,8-11H,4,6-7H2,1-2H3/b5-3-/t8?,9-,10-,21?/m0/s1
InChIKeyDLVNQUIOKOPHEU-KFEKQFOFSA-N
MW321.37 g/mol
LogP3.21
Rot. Bonds6

About (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

(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 (PubChem CID 142577360) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142577360
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name(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
SMILESC/C=C\C(CC)[C@@H]1C[C@H](F)c2nc(S(=O)CC(F)F)nn21
InChIInChI=1S/C13H18F3N3OS/c1-3-5-8(4-2)10-6-9(14)12-17-13(18-19(10)12)21(20)7-11(15)16/h3,5,8-11H,4,6-7H2,1-2H3/b5-3-/t8?,9-,10-,21?/m0/s1
InChIKeyDLVNQUIOKOPHEU-KFEKQFOFSA-N
XLogP3.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-(3,3-difluorocyclobutyl)sulfonyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605439
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)-2-[1-(difluoromethyl)cyclopropyl]sulfonyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605449
(5S,7S)-2-(2,2-difluorocyclopropyl)sulfonyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605452
(5S,7S)-2-(2,2-difluorocyclopropyl)sulfinyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605455
(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
(5S,7S)-5-(3-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-2-(difluoromethylsulfonyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605469
(5S,7S)-7-fluoro-5-(3-fluorocyclohexa-2,4-dien-1-yl)-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605471
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
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605495
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C(CC)[C@@H]1C[C@H](F)c2nc(S(=O)CC(F)F)nn21.
What is the InChIKey of (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?
The InChIKey is DLVNQUIOKOPHEU-KFEKQFOFSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-3-5-8(4-2)10-6-9(14)12-17-13(18-19(10)12)21(20)7-11(15)16/h3,5,8-11H,4,6-7H2,1-2H3/b5-3-/t8?,9-,10-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142577360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).