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

C18H15N7O2S — CID 1234051

IUPAC3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1OC
InChIInChI=1S/C18H15N7O2S/c1-26-14-8-7-11(9-15(14)27-2)17-22-25-16(20-21-18(25)28-17)10-24-13-6-4-3-5-12(13)19-23-24/h3-9H,10H2,1-2H3
InChIKeyRANKGVWAJDCLRT-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.66
Rot. Bonds5

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

3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234051) has the molecular formula C18H15N7O2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234051
Molecular FormulaC18H15N7O2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1OC
InChIInChI=1S/C18H15N7O2S/c1-26-14-8-7-11(9-15(14)27-2)17-22-25-16(20-21-18(25)28-17)10-24-13-6-4-3-5-12(13)19-23-24/h3-9H,10H2,1-2H3
InChIKeyRANKGVWAJDCLRT-UHFFFAOYSA-N
XLogP2.66
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234051) is 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1OC.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RANKGVWAJDCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S/c1-26-14-8-7-11(9-15(14)27-2)17-22-25-16(20-21-18(25)28-17)10-24-13-6-4-3-5-12(13)19-23-24/h3-9H,10H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 393.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).