(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

C12H10ClF4N3O2S — CID 138605469

IUPAC(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
SMILESO=S(=O)(c1nc2n(n1)[C@H](C1C=C(Cl)C=CC1F)C[C@@H]2F)C(F)F
InChIInChI=1S/C12H10ClF4N3O2S/c13-5-1-2-7(14)6(3-5)9-4-8(15)10-18-12(19-20(9)10)23(21,22)11(16)17/h1-3,6-9,11H,4H2/t6?,7?,8-,9-/m0/s1
InChIKeyPAHJGLYDEQTQEY-PEBLOWIWSA-N
MW371.74 g/mol
LogP2.88
Rot. Bonds3

About (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

(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 (PubChem CID 138605469) has the molecular formula C12H10ClF4N3O2S and a molecular weight of 371.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605469
Molecular FormulaC12H10ClF4N3O2S
Molecular Weight371.74 g/mol
Exact Mass371.01
IUPAC Name(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
SMILESO=S(=O)(c1nc2n(n1)[C@H](C1C=C(Cl)C=CC1F)C[C@@H]2F)C(F)F
InChIInChI=1S/C12H10ClF4N3O2S/c13-5-1-2-7(14)6(3-5)9-4-8(15)10-18-12(19-20(9)10)23(21,22)11(16)17/h1-3,6-9,11H,4H2/t6?,7?,8-,9-/m0/s1
InChIKeyPAHJGLYDEQTQEY-PEBLOWIWSA-N
XLogP2.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(c1nc2n(n1)[C@H](C1C=C(Cl)C=CC1F)C[C@@H]2F)C(F)F.
What is the InChIKey of (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?
The InChIKey is PAHJGLYDEQTQEY-PEBLOWIWSA-N. The full InChI is InChI=1S/C12H10ClF4N3O2S/c13-5-1-2-7(14)6(3-5)9-4-8(15)10-18-12(19-20(9)10)23(21,22)11(16)17/h1-3,6-9,11H,4H2/t6?,7?,8-,9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138605469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).