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

C18H17N5S — CID 848736

IUPAC3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C18H17N5S/c1-18(2,3)13-9-7-12(8-10-13)15-20-21-17-23(15)22-16(24-17)14-6-4-5-11-19-14/h4-11H,1-3H3
InChIKeyHNYJEFIKVCVIDI-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.21
Rot. Bonds2

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

3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848736) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848736
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C18H17N5S/c1-18(2,3)13-9-7-12(8-10-13)15-20-21-17-23(15)22-16(24-17)14-6-4-5-11-19-14/h4-11H,1-3H3
InChIKeyHNYJEFIKVCVIDI-UHFFFAOYSA-N
XLogP4.21
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848736) is 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HNYJEFIKVCVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-18(2,3)13-9-7-12(8-10-13)15-20-21-17-23(15)22-16(24-17)14-6-4-5-11-19-14/h4-11H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 335.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).