3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H14N4OS — CID 2747820

IUPAC3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC=CC1Nn2c(nnc2-c2ccccc2OC)S1
InChIInChI=1S/C13H14N4OS/c1-3-6-11-16-17-12(14-15-13(17)19-11)9-7-4-5-8-10(9)18-2/h3-8,11,16H,1-2H3
InChIKeyXOBLATTVKVGEKE-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.51
Rot. Bonds3

About 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2747820) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2747820
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC=CC1Nn2c(nnc2-c2ccccc2OC)S1
InChIInChI=1S/C13H14N4OS/c1-3-6-11-16-17-12(14-15-13(17)19-11)9-7-4-5-8-10(9)18-2/h3-8,11,16H,1-2H3
InChIKeyXOBLATTVKVGEKE-UHFFFAOYSA-N
XLogP2.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 82047977
3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
CID 82048007
(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052114
N-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149028
N-hydroxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149024
3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747821
[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
CID 25403346
(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 163152446
(6R)-6-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
(9aS)-3-(2-methoxyphenyl)-7,8,9,9a-tetrahydro-6H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
CID 9464124

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2747820) is 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC=CC1Nn2c(nnc2-c2ccccc2OC)S1.
What is the InChIKey of 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XOBLATTVKVGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-3-6-11-16-17-12(14-15-13(17)19-11)9-7-4-5-8-10(9)18-2/h3-8,11,16H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 274.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2747820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).