4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one

C15H13N3O3 — CID 46211544

IUPAC4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)cc1
InChIInChI=1S/C15H13N3O3/c1-21-13-4-2-11(3-5-13)18-10-14(16-17-18)15(20)8-6-12(19)7-9-15/h2-10,20H,1H3
InChIKeyCSOOQBOMPCHVGD-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.16
Rot. Bonds3

About 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one (PubChem CID 46211544) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one
PubChem CID46211544
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)cc1
InChIInChI=1S/C15H13N3O3/c1-21-13-4-2-11(3-5-13)18-10-14(16-17-18)15(20)8-6-12(19)7-9-15/h2-10,20H,1H3
InChIKeyCSOOQBOMPCHVGD-UHFFFAOYSA-N
XLogP1.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one (CID 46211544) is 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one is COc1ccc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)cc1.
What is the InChIKey of 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is CSOOQBOMPCHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-13-4-2-11(3-5-13)18-10-14(16-17-18)15(20)8-6-12(19)7-9-15/h2-10,20H,1H3.
What are the key properties of 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 283.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 46211544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).