5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol

C16H13I2N3O3 — CID 57401928

IUPAC5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)cc1O
InChIInChI=1S/C16H13I2N3O3/c1-23-15-4-3-9(5-14(15)22)13-8-19-20-21(13)10-6-11(17)16(24-2)12(18)7-10/h3-8,22H,1-2H3
InChIKeyDGKAKWFEDKWUIO-UHFFFAOYSA-N
MW549.11 g/mol
LogP3.87
Rot. Bonds4

About 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol

5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol (PubChem CID 57401928) has the molecular formula C16H13I2N3O3 and a molecular weight of 549.11 g/mol. Its IUPAC name is 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
PubChem CID57401928
Molecular FormulaC16H13I2N3O3
Molecular Weight549.11 g/mol
Exact Mass548.90
IUPAC Name5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)cc1O
InChIInChI=1S/C16H13I2N3O3/c1-23-15-4-3-9(5-14(15)22)13-8-19-20-21(13)10-6-11(17)16(24-2)12(18)7-10/h3-8,22H,1-2H3
InChIKeyDGKAKWFEDKWUIO-UHFFFAOYSA-N
XLogP3.87
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.11
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The IUPAC name of 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol (CID 57401928) is 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The canonical SMILES for 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol is COc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)cc1O.
What is the InChIKey of 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The InChIKey is DGKAKWFEDKWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I2N3O3/c1-23-15-4-3-9(5-14(15)22)13-8-19-20-21(13)10-6-11(17)16(24-2)12(18)7-10/h3-8,22H,1-2H3.
What are the key properties of 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol has a molecular weight of 549.11 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-diiodo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol is sourced from PubChem (CID 57401928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).