6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H18N4O3S — CID 132796624

IUPAC6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(C2Nn3c(COc4ccccc4)nnc3S2)c(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-23-13-8-9-14(15(10-13)24-2)17-21-22-16(19-20-18(22)26-17)11-25-12-6-4-3-5-7-12/h3-10,17,21H,11H2,1-2H3
InChIKeyDREAAUNNQJFNHZ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.22
Rot. Bonds6

About 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 132796624) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID132796624
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(C2Nn3c(COc4ccccc4)nnc3S2)c(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-23-13-8-9-14(15(10-13)24-2)17-21-22-16(19-20-18(22)26-17)11-25-12-6-4-3-5-7-12/h3-10,17,21H,11H2,1-2H3
InChIKeyDREAAUNNQJFNHZ-UHFFFAOYSA-N
XLogP3.22
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 132796624) is 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(C2Nn3c(COc4ccccc4)nnc3S2)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DREAAUNNQJFNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-13-8-9-14(15(10-13)24-2)17-21-22-16(19-20-18(22)26-17)11-25-12-6-4-3-5-7-12/h3-10,17,21H,11H2,1-2H3.
What are the key properties of 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 132796624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).