3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one

C17H19N3O2 — CID 46904793

IUPAC3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(-c2n[nH]nc2C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2)9-12(8-13(21)10-17)16-15(18-20-19-16)11-4-6-14(22-3)7-5-11/h4-8H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyOOPIIYQSIULGKM-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.25
Rot. Bonds3

About 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one

3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 46904793) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID46904793
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(-c2n[nH]nc2C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2)9-12(8-13(21)10-17)16-15(18-20-19-16)11-4-6-14(22-3)7-5-11/h4-8H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyOOPIIYQSIULGKM-UHFFFAOYSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one (CID 46904793) is 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(-c2n[nH]nc2C2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OOPIIYQSIULGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2)9-12(8-13(21)10-17)16-15(18-20-19-16)11-4-6-14(22-3)7-5-11/h4-8H,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one?
3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 297.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 46904793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).