5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide

C20H20BrN5O4 — CID 169404020

IUPAC5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H20BrN5O4/c1-29-15-10-13(17-18(20(22)28)25-26-24-17)9-14(21)19(15)30-11-16(27)23-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,22,28)(H,23,27)(H,24,25,26)
InChIKeyBBCIUNGQSWWBHF-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.08
Rot. Bonds9

About 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide

5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404020) has the molecular formula C20H20BrN5O4 and a molecular weight of 474.32 g/mol. Its IUPAC name is 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
PubChem CID169404020
Molecular FormulaC20H20BrN5O4
Molecular Weight474.32 g/mol
Exact Mass473.07
IUPAC Name5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H20BrN5O4/c1-29-15-10-13(17-18(20(22)28)25-26-24-17)9-14(21)19(15)30-11-16(27)23-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,22,28)(H,23,27)(H,24,25,26)
InChIKeyBBCIUNGQSWWBHF-UHFFFAOYSA-N
XLogP2.08
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-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

Related Compounds

5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401045
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 168552478
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403034
2-[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168554991

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide (CID 169404020) is 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide is COc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide?
The InChIKey is BBCIUNGQSWWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O4/c1-29-15-10-13(17-18(20(22)28)25-26-24-17)9-14(21)19(15)30-11-16(27)23-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,22,28)(H,23,27)(H,24,25,26).
What are the key properties of 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide?
5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).