ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

C20H19BrN4O4 — CID 169401104

IUPACethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19BrN4O4/c1-3-28-20(27)19-18(23-25-24-19)15-10-13(21)6-9-16(15)29-11-17(26)22-14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyGMMJPCIEECGCGS-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.74
Rot. Bonds7

About ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401104) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169401104
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Nameethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19BrN4O4/c1-3-28-20(27)19-18(23-25-24-19)15-10-13(21)6-9-16(15)29-11-17(26)22-14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyGMMJPCIEECGCGS-UHFFFAOYSA-N
XLogP3.74
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400039
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate
CID 92646634
2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 168586237
ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401047
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]-N-(4-methylphenyl)acetamide
CID 169395130
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19619528
2-[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 40596480
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (CID 169401104) is ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is GMMJPCIEECGCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-3-28-20(27)19-18(23-25-24-19)15-10-13(21)6-9-16(15)29-11-17(26)22-14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 459.30 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).