[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite

C19H25FN6O2S2 — CID 153357066

IUPAC[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite
SMILESCN1CCC(NS(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n(SF)n2)C1
InChIInChI=1S/C19H25FN6O2S2/c1-25-9-8-14(11-25)24-30(27,28)19-22-18(26(23-19)29-20)21-17-15-6-2-4-12(15)10-13-5-3-7-16(13)17/h10,14,24H,2-9,11H2,1H3,(H,21,22,23)
InChIKeyINOCDUGLZFIHIY-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.36
Rot. Bonds6

About [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite

[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 153357066) has the molecular formula C19H25FN6O2S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite
PubChem CID153357066
Molecular FormulaC19H25FN6O2S2
Molecular Weight452.58 g/mol
Exact Mass452.15
IUPAC Name[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite
SMILESCN1CCC(NS(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n(SF)n2)C1
InChIInChI=1S/C19H25FN6O2S2/c1-25-9-8-14(11-25)24-30(27,28)19-22-18(26(23-19)29-20)21-17-15-6-2-4-12(15)10-13-5-3-7-16(13)17/h10,14,24H,2-9,11H2,1H3,(H,21,22,23)
InChIKeyINOCDUGLZFIHIY-UHFFFAOYSA-N
XLogP2.36
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The IUPAC name of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite (CID 153357066) is [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite.
What is the SMILES notation for [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The canonical SMILES for [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite is CN1CCC(NS(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n(SF)n2)C1.
What is the InChIKey of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The InChIKey is INOCDUGLZFIHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2S2/c1-25-9-8-14(11-25)24-30(27,28)19-22-18(26(23-19)29-20)21-17-15-6-2-4-12(15)10-13-5-3-7-16(13)17/h10,14,24H,2-9,11H2,1H3,(H,21,22,23).
What are the key properties of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite?
[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 452.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153357066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).