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

C14H16N4O2S — CID 39353991

IUPAC6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(OC)c1-c1nn2c(C(C)C)nnc2s1
InChIInChI=1S/C14H16N4O2S/c1-8(2)12-15-16-14-18(12)17-13(21-14)11-9(19-3)6-5-7-10(11)20-4/h5-8H,1-4H3
InChIKeyUWPKRYHWEBCADA-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.99
Rot. Bonds4

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

6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 39353991) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID39353991
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(OC)c1-c1nn2c(C(C)C)nnc2s1
InChIInChI=1S/C14H16N4O2S/c1-8(2)12-15-16-14-18(12)17-13(21-14)11-9(19-3)6-5-7-10(11)20-4/h5-8H,1-4H3
InChIKeyUWPKRYHWEBCADA-UHFFFAOYSA-N
XLogP2.99
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 39353991) is 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(OC)c1-c1nn2c(C(C)C)nnc2s1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UWPKRYHWEBCADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8(2)12-15-16-14-18(12)17-13(21-14)11-9(19-3)6-5-7-10(11)20-4/h5-8H,1-4H3.
What are the key properties of 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 304.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 39353991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).