1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide

C19H19BrN4O3 — CID 127037796

IUPAC1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C19H19BrN4O3/c20-16-11-14(3-6-18(16)26)8-10-24-12-17(22-23-24)19(27)21-9-7-13-1-4-15(25)5-2-13/h1-6,11-12,25-26H,7-10H2,(H,21,27)
InChIKeyYQNQJBWLIZMQNV-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide

1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127037796) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127037796
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1
InChIInChI=1S/C19H19BrN4O3/c20-16-11-14(3-6-18(16)26)8-10-24-12-17(22-23-24)19(27)21-9-7-13-1-4-15(25)5-2-13/h1-6,11-12,25-26H,7-10H2,(H,21,27)
InChIKeyYQNQJBWLIZMQNV-UHFFFAOYSA-N
XLogP2.67
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127037796) is 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1.
What is the InChIKey of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is YQNQJBWLIZMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c20-16-11-14(3-6-18(16)26)8-10-24-12-17(22-23-24)19(27)21-9-7-13-1-4-15(25)5-2-13/h1-6,11-12,25-26H,7-10H2,(H,21,27).
What are the key properties of 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).