3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C18H14BrN5O2S — CID 3885937

IUPAC3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br
InChIInChI=1S/C18H14BrN5O2S/c1-10-21-22-18-24(10)23-17(27-18)11-3-6-13(7-4-11)20-16(25)12-5-8-15(26-2)14(19)9-12/h3-9H,1-2H3,(H,20,25)
InChIKeyXHUJEKJGOXSEJL-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.18
Rot. Bonds4

About 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 3885937) has the molecular formula C18H14BrN5O2S and a molecular weight of 444.31 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID3885937
Molecular FormulaC18H14BrN5O2S
Molecular Weight444.31 g/mol
Exact Mass443.01
IUPAC Name3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br
InChIInChI=1S/C18H14BrN5O2S/c1-10-21-22-18-24(10)23-17(27-18)11-3-6-13(7-4-11)20-16(25)12-5-8-15(26-2)14(19)9-12/h3-9H,1-2H3,(H,20,25)
InChIKeyXHUJEKJGOXSEJL-UHFFFAOYSA-N
XLogP4.18
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4300270
3,5-dibromo-2-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3448636
3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 4996596
4-ethyl-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17066346
3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide
CID 17066379
3-bromo-4-methoxy-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 28544978
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
CID 5222492
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065
3-butoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5025664
3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3504696
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17314269
5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
CID 4206512

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 3885937) is 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is XHUJEKJGOXSEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S/c1-10-21-22-18-24(10)23-17(27-18)11-3-6-13(7-4-11)20-16(25)12-5-8-15(26-2)14(19)9-12/h3-9H,1-2H3,(H,20,25).
What are the key properties of 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 444.31 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 3885937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).