3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H24N4O3S — CID 11840530

IUPAC3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cc(-c2nn3c(C(C)C)nnc3s2)cc(OCC)c1OCC
InChIInChI=1S/C18H24N4O3S/c1-6-23-13-9-12(10-14(24-7-2)15(13)25-8-3)17-21-22-16(11(4)5)19-20-18(22)26-17/h9-11H,6-8H2,1-5H3
InChIKeyOJTHSECOGGKDDQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.17
Rot. Bonds8

About 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840530) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11840530
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cc(-c2nn3c(C(C)C)nnc3s2)cc(OCC)c1OCC
InChIInChI=1S/C18H24N4O3S/c1-6-23-13-9-12(10-14(24-7-2)15(13)25-8-3)17-21-22-16(11(4)5)19-20-18(22)26-17/h9-11H,6-8H2,1-5H3
InChIKeyOJTHSECOGGKDDQ-UHFFFAOYSA-N
XLogP4.17
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840530) is 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cc(-c2nn3c(C(C)C)nnc3s2)cc(OCC)c1OCC.
What is the InChIKey of 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OJTHSECOGGKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-6-23-13-9-12(10-14(24-7-2)15(13)25-8-3)17-21-22-16(11(4)5)19-20-18(22)26-17/h9-11H,6-8H2,1-5H3.
What are the key properties of 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).