5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

C19H23F2N5OS — CID 153357263

IUPAC5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC(F)(F)CC1
InChIInChI=1S/C19H23F2N5OS/c20-19(21)7-9-26(10-8-19)28(27)18-23-17(24-25-18)22-16-14-5-1-3-12(14)11-13-4-2-6-15(13)16/h11H,1-10H2,(H2,22,23,24,25)
InChIKeyNPYRSOIQWHLVNF-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.28
Rot. Bonds4

About 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 153357263) has the molecular formula C19H23F2N5OS and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID153357263
Molecular FormulaC19H23F2N5OS
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Name5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESO=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC(F)(F)CC1
InChIInChI=1S/C19H23F2N5OS/c20-19(21)7-9-26(10-8-19)28(27)18-23-17(24-25-18)22-16-14-5-1-3-12(14)11-13-4-2-6-15(13)16/h11H,1-10H2,(H2,22,23,24,25)
InChIKeyNPYRSOIQWHLVNF-UHFFFAOYSA-N
XLogP3.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine (CID 153357263) is 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is O=S(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CCC(F)(F)CC1.
What is the InChIKey of 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is NPYRSOIQWHLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5OS/c20-19(21)7-9-26(10-8-19)28(27)18-23-17(24-25-18)22-16-14-5-1-3-12(14)11-13-4-2-6-15(13)16/h11H,1-10H2,(H2,22,23,24,25).
What are the key properties of 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 407.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 153357263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).