3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one

C8H14N4O — CID 107061890

IUPAC3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)C(C)(C)N)nn1
InChIInChI=1S/C8H14N4O/c1-8(2,9)7(13)4-6-5-12(3)11-10-6/h5H,4,9H2,1-3H3
InChIKeyLASSASSFDXGZJF-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.34
Rot. Bonds3

About 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one

3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one (PubChem CID 107061890) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
PubChem CID107061890
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)C(C)(C)N)nn1
InChIInChI=1S/C8H14N4O/c1-8(2,9)7(13)4-6-5-12(3)11-10-6/h5H,4,9H2,1-3H3
InChIKeyLASSASSFDXGZJF-UHFFFAOYSA-N
XLogP-0.34
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
2-(1-methyltriazol-4-yl)acetic acid
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1-(4-tert-butylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062904
2-(1-methyltriazol-4-yl)-1-(thiadiazol-4-yl)ethanone
CID 107062878
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
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1-(4-methylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062722
1-[1-(aminomethyl)cyclopropyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062385
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
2-(1-methyltriazol-4-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 107063006

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one (CID 107061890) is 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one is Cn1cc(CC(=O)C(C)(C)N)nn1.
What is the InChIKey of 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one?
The InChIKey is LASSASSFDXGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,9)7(13)4-6-5-12(3)11-10-6/h5H,4,9H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one?
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one has a molecular weight of 182.23 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 107061890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).