2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one

C9H15N3O — CID 130603531

IUPAC2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one
SMILESCC(C)C(C)C(=O)c1cnn(C)n1
InChIInChI=1S/C9H15N3O/c1-6(2)7(3)9(13)8-5-10-12(4)11-8/h5-7H,1-4H3
InChIKeyXSOLAMOYZFJARE-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.29
Rot. Bonds3

About 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one

2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one (PubChem CID 130603531) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one
PubChem CID130603531
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one
SMILESCC(C)C(C)C(=O)c1cnn(C)n1
InChIInChI=1S/C9H15N3O/c1-6(2)7(3)9(13)8-5-10-12(4)11-8/h5-7H,1-4H3
InChIKeyXSOLAMOYZFJARE-UHFFFAOYSA-N
XLogP1.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2-methyltriazol-4-yl)pent-4-yn-1-one
CID 130603465
N-hydroxy-2-methyltriazole-4-carboxamide
CID 137244792
2-methyl-N-pyrimidin-2-yltriazole-4-carboxamide
CID 110691520
2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one
CID 130626056
2,3-dimethyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 114972564
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-2-methyltriazole-4-carboxamide
CID 112735662
(1,3-dimethylpyrazol-4-yl)-(2-methyltriazol-4-yl)methanone
CID 130603525
(2,5-dimethylpyrazol-3-yl)-(2-methyltriazol-4-yl)methanone
CID 130603519
N-(2-amino-2-oxoethyl)-2-methyltriazole-4-carboxamide
CID 130519437
1-(2-methyltriazol-4-yl)ethanol
CID 130521764
(5-bromo-2-pyridinyl)-(2-methyltriazol-4-yl)methanone
CID 130602508
(4-methylpiperidin-1-yl)-(2-methyltriazol-4-yl)methanone
CID 110691356

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one?
The IUPAC name of 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one (CID 130603531) is 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one is CC(C)C(C)C(=O)c1cnn(C)n1.
What is the InChIKey of 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one?
The InChIKey is XSOLAMOYZFJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)7(3)9(13)8-5-10-12(4)11-8/h5-7H,1-4H3.
What are the key properties of 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one?
2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 130603531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).