3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H18N4OS — CID 3161199

IUPAC3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(C=Cc2nn3c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-7-11-5-8-12(21-4)9-6-11/h5-10H,1-4H3
InChIKeyUILWSRMRFOJGCJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.66
Rot. Bonds3

About 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3161199) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3161199
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(C=Cc2nn3c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-7-11-5-8-12(21-4)9-6-11/h5-10H,1-4H3
InChIKeyUILWSRMRFOJGCJ-UHFFFAOYSA-N
XLogP3.66
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71947049
3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161198
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 98385902
3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6237491
6-[2-(4-methoxyphenyl)ethenyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171132486
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973269
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
6-[(E)-2-(3-chlorophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871244
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6490936
2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]thiophene
CID 102027046
6-[(E)-2-(4-fluorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311811

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3161199) is 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(C=Cc2nn3c(C(C)(C)C)nnc3s2)cc1.
What is the InChIKey of 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UILWSRMRFOJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-7-11-5-8-12(21-4)9-6-11/h5-10H,1-4H3.
What are the key properties of 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3161199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).