N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine

C24H31F3N6O2S — CID 150381847

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC2(CCCN2CC(F)(F)F)CC1
InChIInChI=1S/C24H31F3N6O2S/c25-24(26,27)15-32-11-3-8-23(32)9-12-33(13-10-23)36(34,35)22-29-21(30-31-22)28-20-18-6-1-4-16(18)14-17-5-2-7-19(17)20/h14H,1-13,15H2,(H2,28,29,30,31)
InChIKeyGZXIQYSMESWSFO-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.71
Rot. Bonds5

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 150381847) has the molecular formula C24H31F3N6O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID150381847
Molecular FormulaC24H31F3N6O2S
Molecular Weight524.61 g/mol
Exact Mass524.22
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC2(CCCN2CC(F)(F)F)CC1
InChIInChI=1S/C24H31F3N6O2S/c25-24(26,27)15-32-11-3-8-23(32)9-12-33(13-10-23)36(34,35)22-29-21(30-31-22)28-20-18-6-1-4-16(18)14-17-5-2-7-19(17)20/h14H,1-13,15H2,(H2,28,29,30,31)
InChIKeyGZXIQYSMESWSFO-UHFFFAOYSA-N
XLogP3.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine (CID 150381847) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine is O=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC2(CCCN2CC(F)(F)F)CC1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is GZXIQYSMESWSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2S/c25-24(26,27)15-32-11-3-8-23(32)9-12-33(13-10-23)36(34,35)22-29-21(30-31-22)28-20-18-6-1-4-16(18)14-17-5-2-7-19(17)20/h14H,1-13,15H2,(H2,28,29,30,31).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 524.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 150381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).