1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile

C22H25N9O — CID 167306104

IUPAC1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile
SMILESCN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2
InChIInChI=1S/C22H25N9O/c1-22-7-3-4-14(25-22)8-17(10-22)30(2)20-12-24-21(28-27-20)18-6-5-16(9-19(18)32)31-13-15(11-23)26-29-31/h5-6,9,12-14,17,25,32H,3-4,7-8,10H2,1-2H3/t14-,17-,22+/m0/s1
InChIKeyQWKGCHKAJDCIAI-ICSGCJEQSA-N
MW431.50 g/mol
LogP2.20
Rot. Bonds4

About 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile

1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile (PubChem CID 167306104) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile
PubChem CID167306104
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile
SMILESCN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2
InChIInChI=1S/C22H25N9O/c1-22-7-3-4-14(25-22)8-17(10-22)30(2)20-12-24-21(28-27-20)18-6-5-16(9-19(18)32)31-13-15(11-23)26-29-31/h5-6,9,12-14,17,25,32H,3-4,7-8,10H2,1-2H3/t14-,17-,22+/m0/s1
InChIKeyQWKGCHKAJDCIAI-ICSGCJEQSA-N
XLogP2.20
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile (CID 167306104) is 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile is CN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2.
What is the InChIKey of 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile?
The InChIKey is QWKGCHKAJDCIAI-ICSGCJEQSA-N. The full InChI is InChI=1S/C22H25N9O/c1-22-7-3-4-14(25-22)8-17(10-22)30(2)20-12-24-21(28-27-20)18-6-5-16(9-19(18)32)31-13-15(11-23)26-29-31/h5-6,9,12-14,17,25,32H,3-4,7-8,10H2,1-2H3/t14-,17-,22+/m0/s1.
What are the key properties of 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile?
1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 167306104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).