3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H8N6S2 — CID 5304932

IUPAC3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=C/c1nn2c(-c3cnccn3)nnc2s1)\c1cccs1
InChIInChI=1S/C13H8N6S2/c1-2-9(20-7-1)3-4-11-18-19-12(16-17-13(19)21-11)10-8-14-5-6-15-10/h1-8H/b4-3+
InChIKeyURIAAZPSCWPXSB-ONEGZZNKSA-N
MW312.38 g/mol
LogP2.87
Rot. Bonds3

About 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5304932) has the molecular formula C13H8N6S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5304932
Molecular FormulaC13H8N6S2
Molecular Weight312.38 g/mol
Exact Mass312.03
IUPAC Name3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=C/c1nn2c(-c3cnccn3)nnc2s1)\c1cccs1
InChIInChI=1S/C13H8N6S2/c1-2-9(20-7-1)3-4-11-18-19-12(16-17-13(19)21-11)10-8-14-5-6-15-10/h1-8H/b4-3+
InChIKeyURIAAZPSCWPXSB-ONEGZZNKSA-N
XLogP2.87
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5304932) is 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C(=C/c1nn2c(-c3cnccn3)nnc2s1)\c1cccs1.
What is the InChIKey of 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is URIAAZPSCWPXSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H8N6S2/c1-2-9(20-7-1)3-4-11-18-19-12(16-17-13(19)21-11)10-8-14-5-6-15-10/h1-8H/b4-3+.
What are the key properties of 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-yl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5304932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).