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

C14H14ClFN4OS2 — CID 153357271

IUPAC[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1
InChIInChI=1S/C14H14ClFN4OS2/c15-23(21)14-18-13(20(19-14)22-16)17-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6H2,(H,17,18,19)
InChIKeyGIMBYOWTVQWZSD-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.64
Rot. Bonds4

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

[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 153357271) has the molecular formula C14H14ClFN4OS2 and a molecular weight of 372.88 g/mol. Its IUPAC name is [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
PubChem CID153357271
Molecular FormulaC14H14ClFN4OS2
Molecular Weight372.88 g/mol
Exact Mass372.03
IUPAC Name[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1
InChIInChI=1S/C14H14ClFN4OS2/c15-23(21)14-18-13(20(19-14)22-16)17-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6H2,(H,17,18,19)
InChIKeyGIMBYOWTVQWZSD-UHFFFAOYSA-N
XLogP3.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate
CID 153357323
[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-(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
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

Frequently Asked Questions

What is the IUPAC name of [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The IUPAC name of [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite (CID 153357271) is [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite.
What is the SMILES notation for [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The canonical SMILES for [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite is O=S(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1.
What is the InChIKey of [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The InChIKey is GIMBYOWTVQWZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4OS2/c15-23(21)14-18-13(20(19-14)22-16)17-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6H2,(H,17,18,19).
What are the key properties of [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
[3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 372.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chlorosulfinyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153357271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).