5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide

C19H18BrN5O4 — CID 169404022

IUPAC5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H18BrN5O4/c1-10-3-5-12(6-4-10)22-15(26)9-29-18-13(20)7-11(8-14(18)28-2)16-17(19(21)27)24-25-23-16/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24,25)
InChIKeyOQKQTZDUNHNCOX-UHFFFAOYSA-N
MW460.29 g/mol
LogP2.67
Rot. Bonds7

About 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide

5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404022) has the molecular formula C19H18BrN5O4 and a molecular weight of 460.29 g/mol. Its IUPAC name is 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
PubChem CID169404022
Molecular FormulaC19H18BrN5O4
Molecular Weight460.29 g/mol
Exact Mass459.05
IUPAC Name5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H18BrN5O4/c1-10-3-5-12(6-4-10)22-15(26)9-29-18-13(20)7-11(8-14(18)28-2)16-17(19(21)27)24-25-23-16/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24,25)
InChIKeyOQKQTZDUNHNCOX-UHFFFAOYSA-N
XLogP2.67
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403034
5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404020
ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 19578086
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407033
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400039
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 40596478
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 57365553

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide (CID 169404022) is 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide is COc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide?
The InChIKey is OQKQTZDUNHNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O4/c1-10-3-5-12(6-4-10)22-15(26)9-29-18-13(20)7-11(8-14(18)28-2)16-17(19(21)27)24-25-23-16/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24,25).
What are the key properties of 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide?
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide has a molecular weight of 460.29 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 5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).