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

C24H31F3N6S — CID 153357102

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 153357102) has the molecular formula C24H31F3N6S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

• Compound Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
• PubChem CID: 153357102
• Molecular Formula: C24H31F3N6S
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
• SMILES: FC(F)(F)CN1CCCC12CCN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)CC2
• InChI: InChI=1S/C24H31F3N6S/c25-24(26,27)15-32-11-3-8-23(32)9-12-33(13-10-23)34-22-29-21(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)
• InChIKey: ZSTLNSLKMGWIEP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?

The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine (CID 153357102) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine.

What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?

The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine is FC(F)(F)CN1CCCC12CCN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)CC2.

What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?

The InChIKey is ZSTLNSLKMGWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6S/c25-24(26,27)15-32-11-3-8-23(32)9-12-33(13-10-23)34-22-29-21(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)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 492.62 g/mol, XLogP of 5.03, 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)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 153357102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).