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

C14H14ClFN4O2S2 — CID 153356858

IUPAC[3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(=O)(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1
InChIInChI=1S/C14H14ClFN4O2S2/c15-24(21,22)14-18-13(20(19-14)23-16)17-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6H2,(H,17,18,19)
InChIKeyZNZWADKFJRXASL-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.31
Rot. Bonds4

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

[3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 153356858) has the molecular formula C14H14ClFN4O2S2 and a molecular weight of 388.88 g/mol. Its IUPAC name is [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
PubChem CID153356858
Molecular FormulaC14H14ClFN4O2S2
Molecular Weight388.88 g/mol
Exact Mass388.02
IUPAC Name[3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite
SMILESO=S(=O)(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1
InChIInChI=1S/C14H14ClFN4O2S2/c15-24(21,22)14-18-13(20(19-14)23-16)17-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6H2,(H,17,18,19)
InChIKeyZNZWADKFJRXASL-UHFFFAOYSA-N
XLogP3.31
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The IUPAC name of [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite (CID 153356858) is [3-chlorosulfonyl-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-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The canonical SMILES for [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite is O=S(=O)(Cl)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n(SF)n1.
What is the InChIKey of [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
The InChIKey is ZNZWADKFJRXASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O2S2/c15-24(21,22)14-18-13(20(19-14)23-16)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-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite?
[3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 388.88 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chlorosulfonyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153356858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).