2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone

C17H25N3O — CID 115806882

IUPAC2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-15-4-12-5-16(2,9-15)11-17(6-12,10-15)7-14(21)13-8-18-19-20(13)3/h8,12H,4-7,9-11H2,1-3H3
InChIKeyWIQCRAXERGWKTH-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone

2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone (PubChem CID 115806882) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone
PubChem CID115806882
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H25N3O/c1-15-4-12-5-16(2,9-15)11-17(6-12,10-15)7-14(21)13-8-18-19-20(13)3/h8,12H,4-7,9-11H2,1-3H3
InChIKeyWIQCRAXERGWKTH-UHFFFAOYSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
1-(3-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanone
CID 80535331
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one
CID 58122773
1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone
CID 114686188
2-(3,5-dimethyl-1-adamantyl)-N-(2-methylpropyl)acetamide
CID 79986456
2-(3,5-dimethyl-1-adamantyl)-N-(1H-pyrazol-5-yl)acetamide
CID 79988841
2-(cyclopentylamino)-1-(3-methyltriazol-4-yl)ethanone
CID 114691892
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
3-methyltriazole-4-carbonyl chloride
CID 119095890
2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile
CID 79986230

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone (CID 115806882) is 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone is Cn1nncc1C(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone?
The InChIKey is WIQCRAXERGWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-15-4-12-5-16(2,9-15)11-17(6-12,10-15)7-14(21)13-8-18-19-20(13)3/h8,12H,4-7,9-11H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone?
2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 115806882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).