2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide

C19H16BrN5O2S — CID 17176822

IUPAC2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccccc4Br)c3)nn12
InChIInChI=1S/C19H16BrN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)11-8-9-15(27-2)14(10-11)21-17(26)12-6-4-5-7-13(12)20/h4-10H,3H2,1-2H3,(H,21,26)
InChIKeyNXAKYXYUAMITBQ-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.44
Rot. Bonds5

About 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide

2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide (PubChem CID 17176822) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
PubChem CID17176822
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC Name2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccccc4Br)c3)nn12
InChIInChI=1S/C19H16BrN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)11-8-9-15(27-2)14(10-11)21-17(26)12-6-4-5-7-13(12)20/h4-10H,3H2,1-2H3,(H,21,26)
InChIKeyNXAKYXYUAMITBQ-UHFFFAOYSA-N
XLogP4.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176810
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 17176890
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 17176872
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2-methylpropanamide
CID 17176877
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
3-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176825
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
CID 17176879
3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3911827
5-(3,4-dichlorophenyl)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 17176944
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
2-(2,4-dimethylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]acetamide
CID 17176961

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide?
The IUPAC name of 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide (CID 17176822) is 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide is CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccccc4Br)c3)nn12.
What is the InChIKey of 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide?
The InChIKey is NXAKYXYUAMITBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)11-8-9-15(27-2)14(10-11)21-17(26)12-6-4-5-7-13(12)20/h4-10H,3H2,1-2H3,(H,21,26).
What are the key properties of 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide?
2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide has a molecular weight of 458.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide is sourced from PubChem (CID 17176822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).