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

C22H29FN6S — CID 153356931

IUPAC3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESFCCN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2
InChIInChI=1S/C22H29FN6S/c23-8-10-28-9-7-22(12-28)13-29(14-22)30-21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27)
InChIKeyRQXFQCRDUQAIEG-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.51
Rot. Bonds6

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

3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 153356931) has the molecular formula C22H29FN6S and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
PubChem CID153356931
Molecular FormulaC22H29FN6S
Molecular Weight428.58 g/mol
Exact Mass428.22
IUPAC Name3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESFCCN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2
InChIInChI=1S/C22H29FN6S/c23-8-10-28-9-7-22(12-28)13-29(14-22)30-21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27)
InChIKeyRQXFQCRDUQAIEG-UHFFFAOYSA-N
XLogP3.51
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (CID 153356931) is 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine is FCCN1CCC2(C1)CN(Sc1n[nH]c(Nc3c4c(cc5c3CCC5)CCC4)n1)C2.
What is the InChIKey of 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is RQXFQCRDUQAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6S/c23-8-10-28-9-7-22(12-28)13-29(14-22)30-21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27).
What are the key properties of 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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 428.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-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 153356931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).