6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H17BrN6O2S — CID 51721452

IUPAC6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc([C@H](C)n4cc(Br)c(C)n4)nn23)cc1OC
InChIInChI=1S/C17H17BrN6O2S/c1-9-12(18)8-23(21-9)10(2)16-22-24-15(19-20-17(24)27-16)11-5-6-13(25-3)14(7-11)26-4/h5-8,10H,1-4H3/t10-/m0/s1
InChIKeyRLIRBPYNAWCPAQ-JTQLQIEISA-N
MW449.33 g/mol
LogP3.75
Rot. Bonds5

About 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51721452) has the molecular formula C17H17BrN6O2S and a molecular weight of 449.33 g/mol. Its IUPAC name is 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51721452
Molecular FormulaC17H17BrN6O2S
Molecular Weight449.33 g/mol
Exact Mass448.03
IUPAC Name6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc([C@H](C)n4cc(Br)c(C)n4)nn23)cc1OC
InChIInChI=1S/C17H17BrN6O2S/c1-9-12(18)8-23(21-9)10(2)16-22-24-15(19-20-17(24)27-16)11-5-6-13(25-3)14(7-11)26-4/h5-8,10H,1-4H3/t10-/m0/s1
InChIKeyRLIRBPYNAWCPAQ-JTQLQIEISA-N
XLogP3.75
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51721452) is 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc([C@H](C)n4cc(Br)c(C)n4)nn23)cc1OC.
What is the InChIKey of 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RLIRBPYNAWCPAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17BrN6O2S/c1-9-12(18)8-23(21-9)10(2)16-22-24-15(19-20-17(24)27-16)11-5-6-13(25-3)14(7-11)26-4/h5-8,10H,1-4H3/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 449.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4-bromo-3-methylpyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51721452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).