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

C14H11N7S — CID 71829722

IUPAC3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nnc3sc(C=Cc4cccnc4)nn23)cn1
InChIInChI=1S/C14H11N7S/c1-20-9-11(8-16-20)13-17-18-14-21(13)19-12(22-14)5-4-10-3-2-6-15-7-10/h2-9H,1H3
InChIKeyVOLOIMFRXYAOGF-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.15
Rot. Bonds3

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

3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71829722) has the molecular formula C14H11N7S and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71829722
Molecular FormulaC14H11N7S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nnc3sc(C=Cc4cccnc4)nn23)cn1
InChIInChI=1S/C14H11N7S/c1-20-9-11(8-16-20)13-17-18-14-21(13)19-12(22-14)5-4-10-3-2-6-15-7-10/h2-9H,1H3
InChIKeyVOLOIMFRXYAOGF-UHFFFAOYSA-N
XLogP2.15
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71701447
6-[(Z)-2-phenylethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92858141
6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4913608
6-[2-(2-fluorophenyl)ethenyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hydrochloride
CID 171151734
6-(1-methylpyrazol-4-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052963
6-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 34316863
6-[(E)-2-(4-fluorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311811
6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6229201
3-(3-fluorophenyl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966491
3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304932
3-(4-bromophenyl)-6-[(E)-2-(3-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871213
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71829722) is 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1cc(-c2nnc3sc(C=Cc4cccnc4)nn23)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VOLOIMFRXYAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7S/c1-20-9-11(8-16-20)13-17-18-14-21(13)19-12(22-14)5-4-10-3-2-6-15-7-10/h2-9H,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 309.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-6-(2-pyridin-3-ylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71829722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).