3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N4O2S — CID 25239858

IUPAC3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(OC)c(OC)c3)nn12
InChIInChI=1S/C15H18N4O2S/c1-4-5-6-13-16-17-15-19(13)18-14(22-15)10-7-8-11(20-2)12(9-10)21-3/h7-9H,4-6H2,1-3H3
InChIKeyOIILGWQBPLCPRG-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.21
Rot. Bonds6

About 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25239858) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25239858
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCc1nnc2sc(-c3ccc(OC)c(OC)c3)nn12
InChIInChI=1S/C15H18N4O2S/c1-4-5-6-13-16-17-15-19(13)18-14(22-15)10-7-8-11(20-2)12(9-10)21-3/h7-9H,4-6H2,1-3H3
InChIKeyOIILGWQBPLCPRG-UHFFFAOYSA-N
XLogP3.21
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25239858) is 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCCc1nnc2sc(-c3ccc(OC)c(OC)c3)nn12.
What is the InChIKey of 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OIILGWQBPLCPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-4-5-6-13-16-17-15-19(13)18-14(22-15)10-7-8-11(20-2)12(9-10)21-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 318.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25239858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).