2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one

C8H13N3O2 — CID 126978897

IUPAC2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one
SMILESCCC(C)(O)C(=O)c1ncnn1C
InChIInChI=1S/C8H13N3O2/c1-4-8(2,13)6(12)7-9-5-10-11(7)3/h5,13H,4H2,1-3H3
InChIKeyOPISEQGHWOYWDN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.16
Rot. Bonds3

About 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one

2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one (PubChem CID 126978897) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one
PubChem CID126978897
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one
SMILESCCC(C)(O)C(=O)c1ncnn1C
InChIInChI=1S/C8H13N3O2/c1-4-8(2,13)6(12)7-9-5-10-11(7)3/h5,13H,4H2,1-3H3
InChIKeyOPISEQGHWOYWDN-UHFFFAOYSA-N
XLogP0.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethylimidazol-2-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446629
1-methyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 143445836
2-hydroxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
CID 103446695
2-hydroxy-2-methyl-1-pyrimidin-5-ylbutan-1-one
CID 103446634
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 58066099
(2-methyl-1,2,4-triazol-3-yl)-(1H-pyrazol-4-yl)methanone
CID 130572977
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79064365
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
(1,5-dimethylpyrazol-3-yl)-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 130530261
2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone
CID 112743935

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one (CID 126978897) is 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one is CCC(C)(O)C(=O)c1ncnn1C.
What is the InChIKey of 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one?
The InChIKey is OPISEQGHWOYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-8(2,13)6(12)7-9-5-10-11(7)3/h5,13H,4H2,1-3H3.
What are the key properties of 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one?
2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one has a molecular weight of 183.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one is sourced from PubChem (CID 126978897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).