[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C19H16BrN3O4 — CID 42983390

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1Br
InChIInChI=1S/C19H16BrN3O4/c1-12-18(22-23(21-12)14-6-4-3-5-7-14)19(25)27-11-16(24)13-8-9-17(26-2)15(20)10-13/h3-10H,11H2,1-2H3
InChIKeyKJQMFDKIZDHOBA-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.39
Rot. Bonds6

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 42983390) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID42983390
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1Br
InChIInChI=1S/C19H16BrN3O4/c1-12-18(22-23(21-12)14-6-4-3-5-7-14)19(25)27-11-16(24)13-8-9-17(26-2)15(20)10-13/h3-10H,11H2,1-2H3
InChIKeyKJQMFDKIZDHOBA-UHFFFAOYSA-N
XLogP3.39
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate 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

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 19616184
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 42983241
3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
phenacyl 3-bromo-4-methylbenzoate
CID 882326
[2-(4-chlorophenyl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703384
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 9403965
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 42983390) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is COc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is KJQMFDKIZDHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-12-18(22-23(21-12)14-6-4-3-5-7-14)19(25)27-11-16(24)13-8-9-17(26-2)15(20)10-13/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 430.26 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 42983390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).