(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine

C21H24N10 — CID 167502730

IUPAC(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN(c1ncc(-c2ccc(-n3cncn3)c3[nH]ncc23)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C21H24N10/c1-30(15-7-13-3-2-4-14(8-15)26-13)21-23-10-18(27-29-21)16-5-6-19(31-12-22-11-25-31)20-17(16)9-24-28-20/h5-6,9-15,26H,2-4,7-8H2,1H3,(H,24,28)/t13-,14+,15?
InChIKeyCQQHOFYYVJCBEM-YIONKMFJSA-N
MW416.49 g/mol
LogP2.10
Rot. Bonds4

About (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine

(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 167502730) has the molecular formula C21H24N10 and a molecular weight of 416.49 g/mol. Its IUPAC name is (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID167502730
Molecular FormulaC21H24N10
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC Name(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN(c1ncc(-c2ccc(-n3cncn3)c3[nH]ncc23)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C21H24N10/c1-30(15-7-13-3-2-4-14(8-15)26-13)21-23-10-18(27-29-21)16-5-6-19(31-12-22-11-25-31)20-17(16)9-24-28-20/h5-6,9-15,26H,2-4,7-8H2,1H3,(H,24,28)/t13-,14+,15?
InChIKeyCQQHOFYYVJCBEM-YIONKMFJSA-N
XLogP2.10
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 167502730) is (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine is CN(c1ncc(-c2ccc(-n3cncn3)c3[nH]ncc23)nn1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is CQQHOFYYVJCBEM-YIONKMFJSA-N. The full InChI is InChI=1S/C21H24N10/c1-30(15-7-13-3-2-4-14(8-15)26-13)21-23-10-18(27-29-21)16-5-6-19(31-12-22-11-25-31)20-17(16)9-24-28-20/h5-6,9-15,26H,2-4,7-8H2,1H3,(H,24,28)/t13-,14+,15?.
What are the key properties of (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine?
(1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 416.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-methyl-N-[6-[7-(1,2,4-triazol-1-yl)-1H-indazol-4-yl]-1,2,4-triazin-3-yl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 167502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).