(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone

C11H15BrN4O — CID 106464166

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C11H15BrN4O/c1-16-9(11(12)14-15-16)10(17)7-5-2-3-6(4-5)8(7)13/h5-8H,2-4,13H2,1H3
InChIKeyXNLDLWNASWLMBS-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.13
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone (PubChem CID 106464166) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
PubChem CID106464166
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C11H15BrN4O/c1-16-9(11(12)14-15-16)10(17)7-5-2-3-6(4-5)8(7)13/h5-8H,2-4,13H2,1H3
InChIKeyXNLDLWNASWLMBS-UHFFFAOYSA-N
XLogP1.13
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
3-azabicyclo[3.1.0]hexan-3-yl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130921394
[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464204
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669718
(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 106464096
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 116580783
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580904
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone (CID 106464166) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone is Cn1nnc(Br)c1C(=O)C1C2CCC(C2)C1N.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone?
The InChIKey is XNLDLWNASWLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-16-9(11(12)14-15-16)10(17)7-5-2-3-6(4-5)8(7)13/h5-8H,2-4,13H2,1H3.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone has a molecular weight of 299.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106464166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).