1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide

C24H21BrN4O2 — CID 55874091

IUPAC1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)20-11-7-10-19(25)16-20)24(30)26-21-12-5-6-13-22(21)31-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,26,30)
InChIKeyIKGKUIWBPPYGHW-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.21
Rot. Bonds7

About 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide (PubChem CID 55874091) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
PubChem CID55874091
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)20-11-7-10-19(25)16-20)24(30)26-21-12-5-6-13-22(21)31-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,26,30)
InChIKeyIKGKUIWBPPYGHW-UHFFFAOYSA-N
XLogP5.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide (CID 55874091) is 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is IKGKUIWBPPYGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)20-11-7-10-19(25)16-20)24(30)26-21-12-5-6-13-22(21)31-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,26,30).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 55874091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).