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

C18H22FN5OS2 — CID 153356762

IUPAC[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1)N1CCCC1
InChIInChI=1S/C18H22FN5OS2/c19-26-24-17(21-18(22-24)27(25)23-9-1-2-10-23)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,1-10H2,(H,20,21,22)
InChIKeyCBIUEHAJNNOEPH-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.50
Rot. Bonds5

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

[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 153356762) has the molecular formula C18H22FN5OS2 and a molecular weight of 407.54 g/mol. Its IUPAC name is [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite
PubChem CID153356762
Molecular FormulaC18H22FN5OS2
Molecular Weight407.54 g/mol
Exact Mass407.12
IUPAC Name[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1)N1CCCC1
InChIInChI=1S/C18H22FN5OS2/c19-26-24-17(21-18(22-24)27(25)23-9-1-2-10-23)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,1-10H2,(H,20,21,22)
InChIKeyCBIUEHAJNNOEPH-UHFFFAOYSA-N
XLogP3.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite with MolForge

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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-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite?
The IUPAC name of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite (CID 153356762) is [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-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-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite?
The canonical SMILES for [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite is O=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1)N1CCCC1.
What is the InChIKey of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite?
The InChIKey is CBIUEHAJNNOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5OS2/c19-26-24-17(21-18(22-24)27(25)23-9-1-2-10-23)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,1-10H2,(H,20,21,22).
What are the key properties of [5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite?
[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 407.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrrolidin-1-ylsulfinyl-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153356762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).