2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C19H16BrN5O2S — CID 4621091

IUPAC2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5O2S/c1-11-3-4-13(18-24-25-12(2)22-23-19(25)28-18)9-16(11)21-17(26)10-27-15-7-5-14(20)6-8-15/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyDWGNBMJWISPEPB-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.25
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 4621091) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID4621091
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC Name2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5O2S/c1-11-3-4-13(18-24-25-12(2)22-23-19(25)28-18)9-16(11)21-17(26)10-27-15-7-5-14(20)6-8-15/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyDWGNBMJWISPEPB-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 4621091) is 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is DWGNBMJWISPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-11-3-4-13(18-24-25-12(2)22-23-19(25)28-18)9-16(11)21-17(26)10-27-15-7-5-14(20)6-8-15/h3-9H,10H2,1-2H3,(H,21,26).
What are the key properties of 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 458.34 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 4621091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).