4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol

C17H17N3O4 — CID 11602313

IUPAC4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1cc(OC)cc(-n2cc(-c3ccc(O)c(OC)c3)nn2)c1
InChIInChI=1S/C17H17N3O4/c1-22-13-7-12(8-14(9-13)23-2)20-10-15(18-19-20)11-4-5-16(21)17(6-11)24-3/h4-10,21H,1-3H3
InChIKeyRQQRQAKAHHBRMR-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.67
Rot. Bonds5

About 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol

4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol (PubChem CID 11602313) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol
PubChem CID11602313
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1cc(OC)cc(-n2cc(-c3ccc(O)c(OC)c3)nn2)c1
InChIInChI=1S/C17H17N3O4/c1-22-13-7-12(8-14(9-13)23-2)20-10-15(18-19-20)11-4-5-16(21)17(6-11)24-3/h4-10,21H,1-3H3
InChIKeyRQQRQAKAHHBRMR-UHFFFAOYSA-N
XLogP2.67
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The IUPAC name of 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol (CID 11602313) is 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The canonical SMILES for 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol is COc1cc(OC)cc(-n2cc(-c3ccc(O)c(OC)c3)nn2)c1.
What is the InChIKey of 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The InChIKey is RQQRQAKAHHBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-22-13-7-12(8-14(9-13)23-2)20-10-15(18-19-20)11-4-5-16(21)17(6-11)24-3/h4-10,21H,1-3H3.
What are the key properties of 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol?
4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol has a molecular weight of 327.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenol is sourced from PubChem (CID 11602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).