4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one

C12H21N3O2 — CID 103023319

IUPAC4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCOC(C)(C)CC(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21N3O2/c1-9(2)15-11(13-8-14-15)6-10(16)7-12(3,4)17-5/h8-9H,6-7H2,1-5H3
InChIKeyUXLLIZXEDKBUOK-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.79
Rot. Bonds6

About 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one

4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one (PubChem CID 103023319) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
PubChem CID103023319
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCOC(C)(C)CC(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21N3O2/c1-9(2)15-11(13-8-14-15)6-10(16)7-12(3,4)17-5/h8-9H,6-7H2,1-5H3
InChIKeyUXLLIZXEDKBUOK-UHFFFAOYSA-N
XLogP1.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
1-(2-methoxyethylamino)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116591674
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 103974479
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 105110355
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589636
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
4-(cyclopropylamino)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116559456
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one?
The IUPAC name of 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one (CID 103023319) is 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one is COC(C)(C)CC(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one?
The InChIKey is UXLLIZXEDKBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)15-11(13-8-14-15)6-10(16)7-12(3,4)17-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one?
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one has a molecular weight of 239.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one is sourced from PubChem (CID 103023319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).