5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

C20H19FN8OS — CID 166580146

IUPAC5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H19FN8OS/c1-29(14-7-11-3-5-13(24-11)18(14)21)16-9-23-19(27-25-16)12-4-2-10(6-15(12)30)20-28-26-17(8-22)31-20/h2,4,6,9,11,13-14,18,24,30H,3,5,7H2,1H3/t11-,13+,14+,18-/m1/s1
InChIKeyZDZBSTHEOQEINW-ZLJVHPLZSA-N
MW438.49 g/mol
LogP2.30
Rot. Bonds4

About 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 166580146) has the molecular formula C20H19FN8OS and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID166580146
Molecular FormulaC20H19FN8OS
Molecular Weight438.49 g/mol
Exact Mass438.14
IUPAC Name5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H19FN8OS/c1-29(14-7-11-3-5-13(24-11)18(14)21)16-9-23-19(27-25-16)12-4-2-10(6-15(12)30)20-28-26-17(8-22)31-20/h2,4,6,9,11,13-14,18,24,30H,3,5,7H2,1H3/t11-,13+,14+,18-/m1/s1
InChIKeyZDZBSTHEOQEINW-ZLJVHPLZSA-N
XLogP2.30
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 166580146) is 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is CN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1F.
What is the InChIKey of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is ZDZBSTHEOQEINW-ZLJVHPLZSA-N. The full InChI is InChI=1S/C20H19FN8OS/c1-29(14-7-11-3-5-13(24-11)18(14)21)16-9-23-19(27-25-16)12-4-2-10(6-15(12)30)20-28-26-17(8-22)31-20/h2,4,6,9,11,13-14,18,24,30H,3,5,7H2,1H3/t11-,13+,14+,18-/m1/s1.
What are the key properties of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 166580146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).