(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C12H12ClF2N3OS — CID 142577277

IUPAC(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=[S@@](CF)c1nc2n(n1)[C@H](C1CC=CC=C1Cl)C[C@@H]2F
InChIInChI=1S/C12H12ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-2,4,7,9-10H,3,5-6H2/t7?,9-,10-,20-/m0/s1
InChIKeyRTKFLMOSYOAHII-HHNPFVMASA-N
MW319.76 g/mol
LogP2.97
Rot. Bonds3

About (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 142577277) has the molecular formula C12H12ClF2N3OS and a molecular weight of 319.76 g/mol. Its IUPAC name is (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID142577277
Molecular FormulaC12H12ClF2N3OS
Molecular Weight319.76 g/mol
Exact Mass319.04
IUPAC Name(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=[S@@](CF)c1nc2n(n1)[C@H](C1CC=CC=C1Cl)C[C@@H]2F
InChIInChI=1S/C12H12ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-2,4,7,9-10H,3,5-6H2/t7?,9-,10-,20-/m0/s1
InChIKeyRTKFLMOSYOAHII-HHNPFVMASA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole 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
(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
(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
(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
(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605528
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605532
(5S,7S)-5-(2,5-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(S)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605539
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)-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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 142577277) is (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=[S@@](CF)c1nc2n(n1)[C@H](C1CC=CC=C1Cl)C[C@@H]2F.
What is the InChIKey of (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is RTKFLMOSYOAHII-HHNPFVMASA-N. The full InChI is InChI=1S/C12H12ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-2,4,7,9-10H,3,5-6H2/t7?,9-,10-,20-/m0/s1.
What are the key properties of (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 319.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(2-chlorocyclohexa-2,4-dien-1-yl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 142577277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).