sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate

C14H14FN4NaO2S2 — CID 153357323

IUPACsodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate
SMILESO=S([O-])c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1.[Na+]
InChIInChI=1S/C14H15FN4O2S2.Na/c15-22-19-13(17-14(18-19)23(20)21)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;/h7H,1-6H2,(H,20,21)(H,16,17,18);/q;+1/p-1
InChIKeyUUFITVBRNWOKTG-UHFFFAOYSA-M
MW376.41 g/mol
LogP-0.38
Rot. Bonds4

About sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate

sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate (PubChem CID 153357323) has the molecular formula C14H14FN4NaO2S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate.

Molecular Properties

Compound Namesodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate
PubChem CID153357323
Molecular FormulaC14H14FN4NaO2S2
Molecular Weight376.41 g/mol
Exact Mass376.04
IUPAC Namesodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate
SMILESO=S([O-])c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1.[Na+]
InChIInChI=1S/C14H15FN4O2S2.Na/c15-22-19-13(17-14(18-19)23(20)21)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;/h7H,1-6H2,(H,20,21)(H,16,17,18);/q;+1/p-1
InChIKeyUUFITVBRNWOKTG-UHFFFAOYSA-M
XLogP-0.38
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate with MolForge

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Related Compounds

[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357271
[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357023
ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357022
benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate
CID 153356818
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 162147472
5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153357006
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
CID 138532561
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153357076
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-propan-2-ylazetidin-3-yl)sulfonylazanide
CID 155658508
CID 174088147
CID 174088147
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
CID 142529651

Frequently Asked Questions

What is the IUPAC name of sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate?
The IUPAC name of sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate (CID 153357323) is sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate.
What is the SMILES notation for sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate?
The canonical SMILES for sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate is O=S([O-])c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1.[Na+].
What is the InChIKey of sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate?
The InChIKey is UUFITVBRNWOKTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15FN4O2S2.Na/c15-22-19-13(17-14(18-19)23(20)21)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;/h7H,1-6H2,(H,20,21)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate?
sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate has a molecular weight of 376.41 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate is sourced from PubChem (CID 153357323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).