3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C17H22ClN3O3 — CID 42729942

IUPAC3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCCOc1nc(-c2ccc(C)cc2)n(C(=O)C(C)(C)CCl)n1
InChIInChI=1S/C17H22ClN3O3/c1-12-5-7-13(8-6-12)14-19-16(24-10-9-23-4)20-21(14)15(22)17(2,3)11-18/h5-8H,9-11H2,1-4H3
InChIKeyVOTGOIZWSZYVHI-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.18
Rot. Bonds7

About 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42729942) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42729942
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCCOc1nc(-c2ccc(C)cc2)n(C(=O)C(C)(C)CCl)n1
InChIInChI=1S/C17H22ClN3O3/c1-12-5-7-13(8-6-12)14-19-16(24-10-9-23-4)20-21(14)15(22)17(2,3)11-18/h5-8H,9-11H2,1-4H3
InChIKeyVOTGOIZWSZYVHI-UHFFFAOYSA-N
XLogP3.18
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 42729942) is 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is COCCOc1nc(-c2ccc(C)cc2)n(C(=O)C(C)(C)CCl)n1.
What is the InChIKey of 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VOTGOIZWSZYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-12-5-7-13(8-6-12)14-19-16(24-10-9-23-4)20-21(14)15(22)17(2,3)11-18/h5-8H,9-11H2,1-4H3.
What are the key properties of 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 351.83 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42729942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).