3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4O2S — CID 71584749

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1C1Nn2c(nnc2-c2ccc3c(c2)OCCO3)S1
InChIInChI=1S/C18H16N4O2S/c1-11-4-2-3-5-13(11)17-21-22-16(19-20-18(22)25-17)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10,17,21H,8-9H2,1H3
InChIKeyWJECEZVDTCEBEN-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.37
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71584749) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71584749
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1C1Nn2c(nnc2-c2ccc3c(c2)OCCO3)S1
InChIInChI=1S/C18H16N4O2S/c1-11-4-2-3-5-13(11)17-21-22-16(19-20-18(22)25-17)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10,17,21H,8-9H2,1H3
InChIKeyWJECEZVDTCEBEN-UHFFFAOYSA-N
XLogP3.37
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 135768019
(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
5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene
CID 101172844
6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350608
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
6-(2-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 138488049
3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747860
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinoline
CID 2620938
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 116897223
2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CID 3079868
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2814708

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71584749) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1C1Nn2c(nnc2-c2ccc3c(c2)OCCO3)S1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WJECEZVDTCEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-4-2-3-5-13(11)17-21-22-16(19-20-18(22)25-17)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10,17,21H,8-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71584749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).