N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide

C19H15BrN6OS — CID 20941229

IUPACN-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)cc1
InChIInChI=1S/C19H15BrN6OS/c1-11-3-5-13(6-4-11)18(27)22-19-21-17(24-28-19)16-12(2)26(25-23-16)15-9-7-14(20)8-10-15/h3-10H,1-2H3,(H,21,22,24,27)
InChIKeyIUFYICWBUGFDJN-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.42
Rot. Bonds4

About N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide

N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (PubChem CID 20941229) has the molecular formula C19H15BrN6OS and a molecular weight of 455.34 g/mol. Its IUPAC name is N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
PubChem CID20941229
Molecular FormulaC19H15BrN6OS
Molecular Weight455.34 g/mol
Exact Mass454.02
IUPAC NameN-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)cc1
InChIInChI=1S/C19H15BrN6OS/c1-11-3-5-13(6-4-11)18(27)22-19-21-17(24-28-19)16-12(2)26(25-23-16)15-9-7-14(20)8-10-15/h3-10H,1-2H3,(H,21,22,24,27)
InChIKeyIUFYICWBUGFDJN-UHFFFAOYSA-N
XLogP4.42
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941437
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941282
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941518
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (CID 20941229) is N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)cc1.
What is the InChIKey of N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The InChIKey is IUFYICWBUGFDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6OS/c1-11-3-5-13(6-4-11)18(27)22-19-21-17(24-28-19)16-12(2)26(25-23-16)15-9-7-14(20)8-10-15/h3-10H,1-2H3,(H,21,22,24,27).
What are the key properties of N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide has a molecular weight of 455.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 20941229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).