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

C24H33FN6S — CID 153356892

IUPAC3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESFCCN1CCCC12CCN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)CC2
InChIInChI=1S/C24H33FN6S/c25-11-15-30-12-3-8-24(30)9-13-31(14-10-24)32-23-27-22(28-29-23)26-21-19-6-1-4-17(19)16-18-5-2-7-20(18)21/h16H,1-15H2,(H2,26,27,28,29)
InChIKeyGLQICGLFXGWSTM-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.43
Rot. Bonds6

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

3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 153356892) has the molecular formula C24H33FN6S and a molecular weight of 456.64 g/mol. Its IUPAC name is 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
PubChem CID153356892
Molecular FormulaC24H33FN6S
Molecular Weight456.64 g/mol
Exact Mass456.25
IUPAC Name3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESFCCN1CCCC12CCN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)CC2
InChIInChI=1S/C24H33FN6S/c25-11-15-30-12-3-8-24(30)9-13-31(14-10-24)32-23-27-22(28-29-23)26-21-19-6-1-4-17(19)16-18-5-2-7-20(18)21/h16H,1-15H2,(H2,26,27,28,29)
InChIKeyGLQICGLFXGWSTM-UHFFFAOYSA-N
XLogP4.43
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (CID 153356892) is 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine is FCCN1CCCC12CCN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)CC2.
What is the InChIKey of 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is GLQICGLFXGWSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6S/c25-11-15-30-12-3-8-24(30)9-13-31(14-10-24)32-23-27-22(28-29-23)26-21-19-6-1-4-17(19)16-18-5-2-7-20(18)21/h16H,1-15H2,(H2,26,27,28,29).
What are the key properties of 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 456.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 153356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).