1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide

C20H21BrN4O2 — CID 55957403

IUPAC1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN4O2/c1-4-27-18-11-6-5-8-15(18)13-24(3)20(26)19-14(2)25(23-22-19)17-10-7-9-16(21)12-17/h5-12H,4,13H2,1-3H3
InChIKeyLNKXTJSFZVUFID-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.01
Rot. Bonds6

About 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide

1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide (PubChem CID 55957403) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
PubChem CID55957403
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN4O2/c1-4-27-18-11-6-5-8-15(18)13-24(3)20(26)19-14(2)25(23-22-19)17-10-7-9-16(21)12-17/h5-12H,4,13H2,1-3H3
InChIKeyLNKXTJSFZVUFID-UHFFFAOYSA-N
XLogP4.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874297
N-[(2-chlorophenyl)methyl]-N,5-dimethyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55854326
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195533
3-bromo-N-[(2-ethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 55861656
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 32762554
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(3-methoxyphenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55650122
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 55957273

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide (CID 55957403) is 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide is CCOc1ccccc1CN(C)C(=O)c1nnn(-c2cccc(Br)c2)c1C.
What is the InChIKey of 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is LNKXTJSFZVUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-4-27-18-11-6-5-8-15(18)13-24(3)20(26)19-14(2)25(23-22-19)17-10-7-9-16(21)12-17/h5-12H,4,13H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 55957403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).