(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

C15H16F3N3OS — CID 138605455

IUPAC(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(S(=O)C4CC4(F)F)nn32)C=CC=CC1
InChIInChI=1S/C15H16F3N3OS/c1-14(5-3-2-4-6-14)10-7-9(16)12-19-13(20-21(10)12)23(22)11-8-15(11,17)18/h2-5,9-11H,6-8H2,1H3/t9-,10-,11?,14?,23?/m0/s1
InChIKeyVPTSHJFMNLORNK-AXFTYJQTSA-N
MW343.37 g/mol
LogP3.27
Rot. Bonds3

About (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

(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 (PubChem CID 138605455) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138605455
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name(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
SMILESCC1([C@@H]2C[C@H](F)c3nc(S(=O)C4CC4(F)F)nn32)C=CC=CC1
InChIInChI=1S/C15H16F3N3OS/c1-14(5-3-2-4-6-14)10-7-9(16)12-19-13(20-21(10)12)23(22)11-8-15(11,17)18/h2-5,9-11H,6-8H2,1H3/t9-,10-,11?,14?,23?/m0/s1
InChIKeyVPTSHJFMNLORNK-AXFTYJQTSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@@H]2C[C@H](F)c3nc(S(=O)C4CC4(F)F)nn32)C=CC=CC1.
What is the InChIKey of (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?
The InChIKey is VPTSHJFMNLORNK-AXFTYJQTSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-14(5-3-2-4-6-14)10-7-9(16)12-19-13(20-21(10)12)23(22)11-8-15(11,17)18/h2-5,9-11H,6-8H2,1H3/t9-,10-,11?,14?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.37 g/mol, XLogP of 3.27, 3 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-difluorocyclopropyl)sulfinyl-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 138605455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).