6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H13BrN6OS — CID 30372402

IUPAC6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(OCc2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1
InChIInChI=1S/C19H13BrN6OS/c20-13-6-8-14(9-7-13)27-11-17-25-26-18(23-24-19(26)28-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22)
InChIKeyNDHHLKMOWCZSDO-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.58
Rot. Bonds5

About 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372402) has the molecular formula C19H13BrN6OS and a molecular weight of 453.33 g/mol. Its IUPAC name is 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30372402
Molecular FormulaC19H13BrN6OS
Molecular Weight453.33 g/mol
Exact Mass452.01
IUPAC Name6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(OCc2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1
InChIInChI=1S/C19H13BrN6OS/c20-13-6-8-14(9-7-13)27-11-17-25-26-18(23-24-19(26)28-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22)
InChIKeyNDHHLKMOWCZSDO-UHFFFAOYSA-N
XLogP4.58
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992258
3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71620588
3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372348
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493877
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372277
3-(3-phenyl-1H-pyrazol-5-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372291
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313651
7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
6-[(3-methoxyphenoxy)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53497685
3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663268

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372402) is 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(OCc2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NDHHLKMOWCZSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6OS/c20-13-6-8-14(9-7-13)27-11-17-25-26-18(23-24-19(26)28-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22).
What are the key properties of 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 453.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).