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

C20H16BrN5O2 — CID 166330657

IUPAC3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(CNC(=O)c2cnnn2-c2ccccc2Br)noc1-c1ccccc1
InChIInChI=1S/C20H16BrN5O2/c1-13-16(24-28-19(13)14-7-3-2-4-8-14)11-22-20(27)18-12-23-25-26(18)17-10-6-5-9-15(17)21/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyKXAIYYZTKWAWBO-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.92
Rot. Bonds5

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

3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide (PubChem CID 166330657) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
PubChem CID166330657
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(CNC(=O)c2cnnn2-c2ccccc2Br)noc1-c1ccccc1
InChIInChI=1S/C20H16BrN5O2/c1-13-16(24-28-19(13)14-7-3-2-4-8-14)11-22-20(27)18-12-23-25-26(18)17-10-6-5-9-15(17)21/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyKXAIYYZTKWAWBO-UHFFFAOYSA-N
XLogP3.92
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
CID 166330669
N-[(3,5-difluorophenyl)methyl]-N'-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]oxamide
CID 167823701
2-cyano-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 166330628
N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 167938038
1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide
CID 165489148
N'-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]oxamide
CID 166330645
(3-ethyl-5-phenyl-1,2-oxazol-4-yl)carbamic acid
CID 68885744
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381058
1-(2-bromophenyl)-5-methylpyrazole-4-carbohydrazide
CID 82528340
N-[(2-bromophenyl)methyl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 46482012
2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888982
1-(2-bromophenyl)-5-(chloromethyl)triazole
CID 107450875

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide (CID 166330657) is 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide is Cc1c(CNC(=O)c2cnnn2-c2ccccc2Br)noc1-c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is KXAIYYZTKWAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-13-16(24-28-19(13)14-7-3-2-4-8-14)11-22-20(27)18-12-23-25-26(18)17-10-6-5-9-15(17)21/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide?
3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 438.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166330657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).