N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine

C22H27F3N6S — CID 153357341

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
SMILESFC(F)(F)CN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2
InChIInChI=1S/C22H27F3N6S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)32-20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29)
InChIKeyWOYHUFVJBPRGBB-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.10
Rot. Bonds5

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 153357341) has the molecular formula C22H27F3N6S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID153357341
Molecular FormulaC22H27F3N6S
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
SMILESFC(F)(F)CN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2
InChIInChI=1S/C22H27F3N6S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)32-20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29)
InChIKeyWOYHUFVJBPRGBB-UHFFFAOYSA-N
XLogP4.10
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.10
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 N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine (CID 153357341) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine is FC(F)(F)CN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is WOYHUFVJBPRGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)32-20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 464.56 g/mol, XLogP of 4.10, 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-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 153357341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).