1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide

C20H21BrN4O3 — CID 55875233

IUPAC1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C20H21BrN4O3/c1-4-27-16-9-10-18(28-5-2)17(12-16)22-20(26)19-13(3)25(24-23-19)15-8-6-7-14(21)11-15/h6-12H,4-5H2,1-3H3,(H,22,26)
InChIKeyJUMREPBUYMMHRY-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.39
Rot. Bonds7

About 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55875233) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55875233
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C20H21BrN4O3/c1-4-27-16-9-10-18(28-5-2)17(12-16)22-20(26)19-13(3)25(24-23-19)15-8-6-7-14(21)11-15/h6-12H,4-5H2,1-3H3,(H,22,26)
InChIKeyJUMREPBUYMMHRY-UHFFFAOYSA-N
XLogP4.39
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2150357
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521
1-(3-bromophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyltriazole-4-carboxamide
CID 55883139
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 55957403
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55857715
1-(3-bromophenyl)-3-(2,5-diethoxyphenyl)urea
CID 46859910
N-(2-ethoxyphenyl)-5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651724

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55875233) is 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is JUMREPBUYMMHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-4-27-16-9-10-18(28-5-2)17(12-16)22-20(26)19-13(3)25(24-23-19)15-8-6-7-14(21)11-15/h6-12H,4-5H2,1-3H3,(H,22,26).
What are the key properties of 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55875233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).