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

C15H10N8S — CID 666337

IUPAC3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C15H10N8S/c1-2-4-12-11(3-1)17-21-22(12)9-13-18-19-15-23(13)20-14(24-15)10-5-7-16-8-6-10/h1-8H,9H2
InChIKeyBOIRXWDVQWFNKB-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.04
Rot. Bonds3

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

3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666337) has the molecular formula C15H10N8S and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666337
Molecular FormulaC15H10N8S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C15H10N8S/c1-2-4-12-11(3-1)17-21-22(12)9-13-18-19-15-23(13)20-14(24-15)10-5-7-16-8-6-10/h1-8H,9H2
InChIKeyBOIRXWDVQWFNKB-UHFFFAOYSA-N
XLogP2.04
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666337) is 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccncc3)nn12.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BOIRXWDVQWFNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N8S/c1-2-4-12-11(3-1)17-21-22(12)9-13-18-19-15-23(13)20-14(24-15)10-5-7-16-8-6-10/h1-8H,9H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).