6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H10N4S2 — CID 46949131

IUPAC6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(-c4ccsc4)nnc3s2)cc1
InChIInChI=1S/C14H10N4S2/c1-2-4-10(5-3-1)8-12-17-18-13(11-6-7-19-9-11)15-16-14(18)20-12/h1-7,9H,8H2
InChIKeyJOHIXEPTWKRRSB-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.51
Rot. Bonds3

About 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949131) has the molecular formula C14H10N4S2 and a molecular weight of 298.40 g/mol. Its IUPAC name is 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949131
Molecular FormulaC14H10N4S2
Molecular Weight298.40 g/mol
Exact Mass298.03
IUPAC Name6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(-c4ccsc4)nnc3s2)cc1
InChIInChI=1S/C14H10N4S2/c1-2-4-10(5-3-1)8-12-17-18-13(11-6-7-19-9-11)15-16-14(18)20-12/h1-7,9H,8H2
InChIKeyJOHIXEPTWKRRSB-UHFFFAOYSA-N
XLogP3.51
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949131) is 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nn3c(-c4ccsc4)nnc3s2)cc1.
What is the InChIKey of 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JOHIXEPTWKRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4S2/c1-2-4-10(5-3-1)8-12-17-18-13(11-6-7-19-9-11)15-16-14(18)20-12/h1-7,9H,8H2.
What are the key properties of 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 298.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).