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

C15H11N5S — CID 1234098

IUPAC3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C15H11N5S/c1-10-2-4-11(5-3-10)13-17-18-15-20(13)19-14(21-15)12-6-8-16-9-7-12/h2-9H,1H3
InChIKeyKIEHGMVRXGSIJJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.22
Rot. Bonds2

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

3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234098) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234098
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C15H11N5S/c1-10-2-4-11(5-3-10)13-17-18-15-20(13)19-14(21-15)12-6-8-16-9-7-12/h2-9H,1H3
InChIKeyKIEHGMVRXGSIJJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234098) is 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KIEHGMVRXGSIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c1-10-2-4-11(5-3-10)13-17-18-15-20(13)19-14(21-15)12-6-8-16-9-7-12/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 293.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).