3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H20N4O2S — CID 7313621

IUPAC3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc([C@@H]4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C21H20N4O2S/c1-21(2,3)14-10-8-13(9-11-14)18-22-23-20-25(18)24-19(28-20)17-12-26-15-6-4-5-7-16(15)27-17/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyKCIINISVKAZGCK-KRWDZBQOSA-N
MW392.48 g/mol
LogP4.66
Rot. Bonds2

About 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7313621) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7313621
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc([C@@H]4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C21H20N4O2S/c1-21(2,3)14-10-8-13(9-11-14)18-22-23-20-25(18)24-19(28-20)17-12-26-15-6-4-5-7-16(15)27-17/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyKCIINISVKAZGCK-KRWDZBQOSA-N
XLogP4.66
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7313621) is 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(-c2nnc3sc([C@@H]4COc5ccccc5O4)nn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KCIINISVKAZGCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-21(2,3)14-10-8-13(9-11-14)18-22-23-20-25(18)24-19(28-20)17-12-26-15-6-4-5-7-16(15)27-17/h4-11,17H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 392.48 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7313621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).