4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

C18H12BrFN6OS — CID 20941260

IUPAC4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H12BrFN6OS/c1-10-15(23-25-26(10)14-8-6-13(20)7-9-14)16-21-18(28-24-16)22-17(27)11-2-4-12(19)5-3-11/h2-9H,1H3,(H,21,22,24,27)
InChIKeyMGOZWHOOIJMHMW-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.25
Rot. Bonds4

About 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941260) has the molecular formula C18H12BrFN6OS and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941260
Molecular FormulaC18H12BrFN6OS
Molecular Weight459.30 g/mol
Exact Mass458.00
IUPAC Name4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H12BrFN6OS/c1-10-15(23-25-26(10)14-8-6-13(20)7-9-14)16-21-18(28-24-16)22-17(27)11-2-4-12(19)5-3-11/h2-9H,1H3,(H,21,22,24,27)
InChIKeyMGOZWHOOIJMHMW-UHFFFAOYSA-N
XLogP4.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941437
4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941282
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941359

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 20941260) is 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is Cc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is MGOZWHOOIJMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN6OS/c1-10-15(23-25-26(10)14-8-6-13(20)7-9-14)16-21-18(28-24-16)22-17(27)11-2-4-12(19)5-3-11/h2-9H,1H3,(H,21,22,24,27).
What are the key properties of 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 459.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).