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

C7H12N4O — CID 116551792

IUPAC3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(N)C(=O)Cc1ncnn1C
InChIInChI=1S/C7H12N4O/c1-5(8)6(12)3-7-9-4-10-11(7)2/h4-5H,3,8H2,1-2H3
InChIKeyJYXHUCVDSBNJIC-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.73
Rot. Bonds3

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

3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116551792) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116551792
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(N)C(=O)Cc1ncnn1C
InChIInChI=1S/C7H12N4O/c1-5(8)6(12)3-7-9-4-10-11(7)2/h4-5H,3,8H2,1-2H3
InChIKeyJYXHUCVDSBNJIC-UHFFFAOYSA-N
XLogP-0.73
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
1-amino-3-(2-methyl-1,2,4-triazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601651
3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
5-methoxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 105109399
4-(ethylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116566819
1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116549596
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116591027
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103458861
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195552

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (CID 116551792) is 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is CC(N)C(=O)Cc1ncnn1C.
What is the InChIKey of 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is JYXHUCVDSBNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(8)6(12)3-7-9-4-10-11(7)2/h4-5H,3,8H2,1-2H3.
What are the key properties of 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 168.20 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116551792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).