1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one

C9H15N3O — CID 126974247

IUPAC1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
SMILESCCn1nncc1C(=O)C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-5-12-7(6-10-11-12)8(13)9(2,3)4/h6H,5H2,1-4H3
InChIKeyUORGQIOHCRXHRB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.53
Rot. Bonds2

About 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one

1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 126974247) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
PubChem CID126974247
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
SMILESCCn1nncc1C(=O)C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-5-12-7(6-10-11-12)8(13)9(2,3)4/h6H,5H2,1-4H3
InChIKeyUORGQIOHCRXHRB-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-(3-ethyltriazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
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(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
CID 130484243
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
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1-ethyl-5-prop-1-en-2-yltriazole
CID 115011317
(4-tert-butylcyclohexyl)-(3-ethyltriazol-4-yl)methanone
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dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
N-(cyanomethyl)-3-ethyltriazole-4-carboxamide
CID 130991623
2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114686263
2-(3-ethyltriazol-4-yl)propan-2-ol
CID 115012063
3-amino-3-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114692097
2-hydroxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 103446695
1-(3-ethyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 84735384

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one (CID 126974247) is 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one is CCn1nncc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is UORGQIOHCRXHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5-12-7(6-10-11-12)8(13)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one?
1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 126974247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).