4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol

C9H17N3O3 — CID 114685140

IUPAC4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol
SMILESCOC(CC(C)(O)c1cnnn1C)OC
InChIInChI=1S/C9H17N3O3/c1-9(13,5-8(14-3)15-4)7-6-10-11-12(7)2/h6,8,13H,5H2,1-4H3
InChIKeyMINSKFZXDLCUEU-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.03
Rot. Bonds5

About 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol

4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol (PubChem CID 114685140) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol
PubChem CID114685140
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol
SMILESCOC(CC(C)(O)c1cnnn1C)OC
InChIInChI=1S/C9H17N3O3/c1-9(13,5-8(14-3)15-4)7-6-10-11-12(7)2/h6,8,13H,5H2,1-4H3
InChIKeyMINSKFZXDLCUEU-UHFFFAOYSA-N
XLogP0.03
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyltriazol-4-yl)-1-(propan-2-ylamino)propan-2-ol
CID 114691275
4,4-dimethoxy-2-(4-methoxy-1-methylpyrazol-5-yl)butan-2-ol
CID 114636581
1-(cyclopropylamino)-2-(3-methyltriazol-4-yl)propan-2-ol
CID 114691278
1-(3-fluorophenyl)-2-(3-methyltriazol-4-yl)propan-2-ol
CID 114833392
N-ethyl-4-methyl-4-(3-methyltriazol-4-yl)pentan-2-amine
CID 114690474
2-methyl-2-(3-methyltriazol-4-yl)propanenitrile
CID 130544436
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
1-(2-fluoro-6-methoxyphenyl)-1-(3-methyltriazol-4-yl)ethanol
CID 114685435
2-[3-(2-fluoroethyl)triazol-4-yl]propan-2-ol
CID 84654618
2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol
CID 130486345
1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol
CID 114684581
2-(3-ethyltriazol-4-yl)propan-2-ol
CID 115012063

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol?
The IUPAC name of 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol (CID 114685140) is 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol.
What is the SMILES notation for 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol?
The canonical SMILES for 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol is COC(CC(C)(O)c1cnnn1C)OC.
What is the InChIKey of 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol?
The InChIKey is MINSKFZXDLCUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-9(13,5-8(14-3)15-4)7-6-10-11-12(7)2/h6,8,13H,5H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol?
4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol has a molecular weight of 215.25 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-(3-methyltriazol-4-yl)butan-2-ol is sourced from PubChem (CID 114685140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).