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

C22H22N8OS — CID 167301800

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

5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 167301800) has the molecular formula C22H22N8OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
• PubChem CID: 167301800
• Molecular Formula: C22H22N8OS
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.16
• IUPAC Name: 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
• SMILES: N#Cc1nnc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)s1
• InChI: InChI=1S/C22H22N8OS/c23-10-20-27-29-22(32-20)12-1-6-17(18(31)7-12)21-24-11-19(26-28-21)30(15-4-5-15)16-8-13-2-3-14(9-16)25-13/h1,6-7,11,13-16,25,31H,2-5,8-9H2/t13-,14+,16?
• InChIKey: DRAIVPCNUCHDGO-MZBDJJRSSA-N
• XLogP: 2.89
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?

The IUPAC name of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 167301800) is 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

What is the SMILES notation for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?

The canonical SMILES for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is N#Cc1nnc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)s1.

What is the InChIKey of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?

The InChIKey is DRAIVPCNUCHDGO-MZBDJJRSSA-N. The full InChI is InChI=1S/C22H22N8OS/c23-10-20-27-29-22(32-20)12-1-6-17(18(31)7-12)21-24-11-19(26-28-21)30(15-4-5-15)16-8-13-2-3-14(9-16)25-13/h1,6-7,11,13-16,25,31H,2-5,8-9H2/t13-,14+,16?.

What are the key properties of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?

5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 446.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 167301800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).