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

C14H10N4OS2 — CID 645009

IUPAC3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIInChI=1S/C14H10N4OS2/c1-2-5-10(6-3-1)19-9-12-15-16-14-18(12)17-13(21-14)11-7-4-8-20-11/h1-8H,9H2
InChIKeyRYGAQRGPWLULQR-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.49
Rot. Bonds4

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

3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 645009) has the molecular formula C14H10N4OS2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID645009
Molecular FormulaC14H10N4OS2
Molecular Weight314.39 g/mol
Exact Mass314.03
IUPAC Name3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIInChI=1S/C14H10N4OS2/c1-2-5-10(6-3-1)19-9-12-15-16-14-18(12)17-13(21-14)11-7-4-8-20-11/h1-8H,9H2
InChIKeyRYGAQRGPWLULQR-UHFFFAOYSA-N
XLogP3.49
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 645009) is 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1.
What is the InChIKey of 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RYGAQRGPWLULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS2/c1-2-5-10(6-3-1)19-9-12-15-16-14-18(12)17-13(21-14)11-7-4-8-20-11/h1-8H,9H2.
What are the key properties of 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 645009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).