3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one

C10H17N3O2 — CID 107047490

IUPAC3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
SMILESCOC(C(=O)Cc1cn(C)nn1)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)10(15-4)9(14)5-8-6-13(3)12-11-8/h6-7,10H,5H2,1-4H3
InChIKeyYMTWQOSWIOTHFA-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.60
Rot. Bonds5

About 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one

3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one (PubChem CID 107047490) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
PubChem CID107047490
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
SMILESCOC(C(=O)Cc1cn(C)nn1)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)10(15-4)9(14)5-8-6-13(3)12-11-8/h6-7,10H,5H2,1-4H3
InChIKeyYMTWQOSWIOTHFA-UHFFFAOYSA-N
XLogP0.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
CID 107047079
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
(2S)-2-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 107040987
1-cyclopropyl-1-ethoxy-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047497
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one
CID 107061986

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one?
The IUPAC name of 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one (CID 107047490) is 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one.
What is the SMILES notation for 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one?
The canonical SMILES for 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one is COC(C(=O)Cc1cn(C)nn1)C(C)C.
What is the InChIKey of 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one?
The InChIKey is YMTWQOSWIOTHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)10(15-4)9(14)5-8-6-13(3)12-11-8/h6-7,10H,5H2,1-4H3.
What are the key properties of 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one?
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one has a molecular weight of 211.26 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one is sourced from PubChem (CID 107047490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).