1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid

C12H19N5O2 — CID 146046162

IUPAC1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid
SMILESCN1CC[C@H]2CC[C@@H](C1)N2c1nc(C(=O)O)nn1C
InChIInChI=1S/C12H19N5O2/c1-15-6-5-8-3-4-9(7-15)17(8)12-13-10(11(18)19)14-16(12)2/h8-9H,3-7H2,1-2H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyJITKKPCKGKSROW-BDAKNGLRSA-N
MW265.32 g/mol
LogP0.19
Rot. Bonds2

About 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid

1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 146046162) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid
PubChem CID146046162
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid
SMILESCN1CC[C@H]2CC[C@@H](C1)N2c1nc(C(=O)O)nn1C
InChIInChI=1S/C12H19N5O2/c1-15-6-5-8-3-4-9(7-15)17(8)12-13-10(11(18)19)14-16(12)2/h8-9H,3-7H2,1-2H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyJITKKPCKGKSROW-BDAKNGLRSA-N
XLogP0.19
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid (CID 146046162) is 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid is CN1CC[C@H]2CC[C@@H](C1)N2c1nc(C(=O)O)nn1C.
What is the InChIKey of 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JITKKPCKGKSROW-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-15-6-5-8-3-4-9(7-15)17(8)12-13-10(11(18)19)14-16(12)2/h8-9H,3-7H2,1-2H3,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid?
1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 265.32 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 146046162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).