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

C9H15N3O — CID 83388867

IUPAC1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one
SMILESCc1nnc(C(=O)C(C)(C)C)n1C
InChIInChI=1S/C9H15N3O/c1-6-10-11-8(12(6)5)7(13)9(2,3)4/h1-5H3
InChIKeyGRFXMRQKZJHUFR-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.35
Rot. Bonds1

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

1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 83388867) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID83388867
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one
SMILESCc1nnc(C(=O)C(C)(C)C)n1C
InChIInChI=1S/C9H15N3O/c1-6-10-11-8(12(6)5)7(13)9(2,3)4/h1-5H3
InChIKeyGRFXMRQKZJHUFR-UHFFFAOYSA-N
XLogP1.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one (CID 83388867) is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one is Cc1nnc(C(=O)C(C)(C)C)n1C.
What is the InChIKey of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is GRFXMRQKZJHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6-10-11-8(12(6)5)7(13)9(2,3)4/h1-5H3.
What are the key properties of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one?
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 83388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).