1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one

C9H15N3O — CID 79395570

IUPAC1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
SMILESCc1nc(C)n(CC(=O)C(C)C)n1
InChIInChI=1S/C9H15N3O/c1-6(2)9(13)5-12-8(4)10-7(3)11-12/h6H,5H2,1-4H3
InChIKeyTYHAWICQMGOBJI-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.12
Rot. Bonds3

About 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one

1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one (PubChem CID 79395570) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
PubChem CID79395570
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
SMILESCc1nc(C)n(CC(=O)C(C)C)n1
InChIInChI=1S/C9H15N3O/c1-6(2)9(13)5-12-8(4)10-7(3)11-12/h6H,5H2,1-4H3
InChIKeyTYHAWICQMGOBJI-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one (CID 79395570) is 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one is Cc1nc(C)n(CC(=O)C(C)C)n1.
What is the InChIKey of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one?
The InChIKey is TYHAWICQMGOBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)9(13)5-12-8(4)10-7(3)11-12/h6H,5H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one?
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one has a molecular weight of 181.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 79395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).