4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

C19H15BrN6OS2 — CID 20941282

IUPAC4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)c1
InChIInChI=1S/C19H15BrN6OS2/c1-11-16(23-25-26(11)14-4-3-5-15(10-14)28-2)17-21-19(29-24-17)22-18(27)12-6-8-13(20)9-7-12/h3-10H,1-2H3,(H,21,22,24,27)
InChIKeyRMAMKRKJKUSABI-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.83
Rot. Bonds5

About 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941282) has the molecular formula C19H15BrN6OS2 and a molecular weight of 487.41 g/mol. Its IUPAC name is 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941282
Molecular FormulaC19H15BrN6OS2
Molecular Weight487.41 g/mol
Exact Mass485.99
IUPAC Name4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)c1
InChIInChI=1S/C19H15BrN6OS2/c1-11-16(23-25-26(11)14-4-3-5-15(10-14)28-2)17-21-19(29-24-17)22-18(27)12-6-8-13(20)9-7-12/h3-10H,1-2H3,(H,21,22,24,27)
InChIKeyRMAMKRKJKUSABI-UHFFFAOYSA-N
XLogP4.83
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
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-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941437
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 20941282) is 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is CSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)c1.
What is the InChIKey of 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is RMAMKRKJKUSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6OS2/c1-11-16(23-25-26(11)14-4-3-5-15(10-14)28-2)17-21-19(29-24-17)22-18(27)12-6-8-13(20)9-7-12/h3-10H,1-2H3,(H,21,22,24,27).
What are the key properties of 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 487.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).