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

C16H13Br2N3O3 — CID 57400131

IUPAC5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O
InChIInChI=1S/C16H13Br2N3O3/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
InChIKeyUNTUWTZFDWZAIS-UHFFFAOYSA-N
MW455.11 g/mol
LogP4.18
Rot. Bonds4

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

5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol (PubChem CID 57400131) has the molecular formula C16H13Br2N3O3 and a molecular weight of 455.11 g/mol. Its IUPAC name is 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
PubChem CID57400131
Molecular FormulaC16H13Br2N3O3
Molecular Weight455.11 g/mol
Exact Mass452.93
IUPAC Name5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O
InChIInChI=1S/C16H13Br2N3O3/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
InChIKeyUNTUWTZFDWZAIS-UHFFFAOYSA-N
XLogP4.18
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.11
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The IUPAC name of 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol (CID 57400131) is 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The canonical SMILES for 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol is COc1ccc(-c2cnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O.
What is the InChIKey of 5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
The InChIKey is UNTUWTZFDWZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3O3/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-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol?
5-[3-(3,5-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol has a molecular weight of 455.11 g/mol, XLogP of 4.18, 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-dibromo-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol is sourced from PubChem (CID 57400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).