(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

C16H18F3N3O2S — CID 138605449

IUPAC(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(S(=O)(=O)C4(C(F)F)CC4)nn32)C=CC=CC1
InChIInChI=1S/C16H18F3N3O2S/c1-15(5-3-2-4-6-15)11-9-10(17)12-20-14(21-22(11)12)25(23,24)16(7-8-16)13(18)19/h2-5,10-11,13H,6-9H2,1H3/t10-,11-,15?/m0/s1
InChIKeyHYZWFPGOUDXDRP-AKABHXMESA-N
MW373.40 g/mol
LogP3.33
Rot. Bonds4

About (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

(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 (PubChem CID 138605449) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605449
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(S(=O)(=O)C4(C(F)F)CC4)nn32)C=CC=CC1
InChIInChI=1S/C16H18F3N3O2S/c1-15(5-3-2-4-6-15)11-9-10(17)12-20-14(21-22(11)12)25(23,24)16(7-8-16)13(18)19/h2-5,10-11,13H,6-9H2,1H3/t10-,11-,15?/m0/s1
InChIKeyHYZWFPGOUDXDRP-AKABHXMESA-N
XLogP3.33
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@@H]2C[C@H](F)c3nc(S(=O)(=O)C4(C(F)F)CC4)nn32)C=CC=CC1.
What is the InChIKey of (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?
The InChIKey is HYZWFPGOUDXDRP-AKABHXMESA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-15(5-3-2-4-6-15)11-9-10(17)12-20-14(21-22(11)12)25(23,24)16(7-8-16)13(18)19/h2-5,10-11,13H,6-9H2,1H3/t10-,11-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138605449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).