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

C20H21BrN4O3 — CID 127037795

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br
InChIInChI=1S/C20H21BrN4O3/c1-28-19-7-4-15(12-17(19)21)9-11-25-13-18(23-24-25)20(27)22-10-8-14-2-5-16(26)6-3-14/h2-7,12-13,26H,8-11H2,1H3,(H,22,27)
InChIKeyHVWCHHKVDQWDLK-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.97
Rot. Bonds8

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

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127037795) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127037795
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br
InChIInChI=1S/C20H21BrN4O3/c1-28-19-7-4-15(12-17(19)21)9-11-25-13-18(23-24-25)20(27)22-10-8-14-2-5-16(26)6-3-14/h2-7,12-13,26H,8-11H2,1H3,(H,22,27)
InChIKeyHVWCHHKVDQWDLK-UHFFFAOYSA-N
XLogP2.97
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127037795) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is HVWCHHKVDQWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-28-19-7-4-15(12-17(19)21)9-11-25-13-18(23-24-25)20(27)22-10-8-14-2-5-16(26)6-3-14/h2-7,12-13,26H,8-11H2,1H3,(H,22,27).
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127037795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).