1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C19H27N3O2 — CID 42730295

IUPAC1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)C(C)(C)C)n1
InChIInChI=1S/C19H27N3O2/c1-8-24-17-20-15(22(21-17)16(23)19(5,6)7)13-9-11-14(12-10-13)18(2,3)4/h9-12H,8H2,1-7H3
InChIKeyVQSYKFLZUZZMBJ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.33
Rot. Bonds3

About 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42730295) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42730295
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)C(C)(C)C)n1
InChIInChI=1S/C19H27N3O2/c1-8-24-17-20-15(22(21-17)16(23)19(5,6)7)13-9-11-14(12-10-13)18(2,3)4/h9-12H,8H2,1-7H3
InChIKeyVQSYKFLZUZZMBJ-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 42730295) is 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is CCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)C(C)(C)C)n1.
What is the InChIKey of 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VQSYKFLZUZZMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-8-24-17-20-15(22(21-17)16(23)19(5,6)7)13-9-11-14(12-10-13)18(2,3)4/h9-12H,8H2,1-7H3.
What are the key properties of 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 329.44 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42730295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).