3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H19N5O2 — CID 137247623

IUPAC3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1[C@@H]2CC[C@H]1CN(C(=O)Cc1n[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C12H19N5O2/c1-16-8-2-3-9(16)7-17(5-4-8)11(18)6-10-13-12(19)15-14-10/h8-9H,2-7H2,1H3,(H2,13,14,15,19)/t8-,9+/m1/s1
InChIKeyJUUUVQWHWMCYQH-BDAKNGLRSA-N
MW265.32 g/mol
LogP-0.66
Rot. Bonds2

About 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137247623) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137247623
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1[C@@H]2CC[C@H]1CN(C(=O)Cc1n[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C12H19N5O2/c1-16-8-2-3-9(16)7-17(5-4-8)11(18)6-10-13-12(19)15-14-10/h8-9H,2-7H2,1H3,(H2,13,14,15,19)/t8-,9+/m1/s1
InChIKeyJUUUVQWHWMCYQH-BDAKNGLRSA-N
XLogP-0.66
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
5-hydroxy-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
CID 79209523
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone
CID 79278808
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)thiophene-2-carboxylic acid
CID 79169988
6-amino-4-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-1-one
CID 79171040
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137001798
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137247623) is 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is CN1[C@@H]2CC[C@H]1CN(C(=O)Cc1n[nH]c(=O)[nH]1)CC2.
What is the InChIKey of 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JUUUVQWHWMCYQH-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-16-8-2-3-9(16)7-17(5-4-8)11(18)6-10-13-12(19)15-14-10/h8-9H,2-7H2,1H3,(H2,13,14,15,19)/t8-,9+/m1/s1.
What are the key properties of 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 265.32 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137247623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).