2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone

C14H18BrN3O — CID 106464295

IUPAC2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18BrN3O/c1-18-12(14(15)16-17-18)13(19)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeyAFEWOCPIHVVZPA-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.83
Rot. Bonds2

About 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone

2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone (PubChem CID 106464295) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
PubChem CID106464295
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18BrN3O/c1-18-12(14(15)16-17-18)13(19)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeyAFEWOCPIHVVZPA-UHFFFAOYSA-N
XLogP2.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464166
(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
(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 106464096
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464204
(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 106461731
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone?
The IUPAC name of 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone (CID 106464295) is 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone.
What is the SMILES notation for 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone?
The canonical SMILES for 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone is Cn1nnc(Br)c1C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone?
The InChIKey is AFEWOCPIHVVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-18-12(14(15)16-17-18)13(19)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3.
What are the key properties of 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone?
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone has a molecular weight of 324.22 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106464295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).