3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H12N4OS — CID 6471727

IUPAC3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C13H12N4OS/c1-18-9-11-14-15-13-17(11)16-12(19-13)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+
InChIKeyJDHFHFMNOFZQQR-BQYQJAHWSA-N
MW272.33 g/mol
LogP2.50
Rot. Bonds4

About 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6471727) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6471727
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C13H12N4OS/c1-18-9-11-14-15-13-17(11)16-12(19-13)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+
InChIKeyJDHFHFMNOFZQQR-BQYQJAHWSA-N
XLogP2.50
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6471727) is 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nnc2sc(/C=C/c3ccccc3)nn12.
What is the InChIKey of 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JDHFHFMNOFZQQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-9-11-14-15-13-17(11)16-12(19-13)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+.
What are the key properties of 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 272.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6471727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).