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

C16H18N4OS — CID 3161198

IUPAC3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1C=Cc1nn2c(C(C)(C)C)nnc2s1
InChIInChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-9-11-7-5-6-8-12(11)21-4/h5-10H,1-4H3
InChIKeyXHXNAQXLBJPVDL-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.66
Rot. Bonds3

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

3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3161198) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3161198
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1C=Cc1nn2c(C(C)(C)C)nnc2s1
InChIInChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-9-11-7-5-6-8-12(11)21-4/h5-10H,1-4H3
InChIKeyXHXNAQXLBJPVDL-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

7-[2-(2-methoxyphenyl)ethenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 71965695
N-ethyl-N-[[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 71963863
3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161199
3-(ethylsulfanylmethyl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171146523
3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
CID 4972582
3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962956
3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973272
6-[2-(furan-2-yl)ethenyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966696
2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol
CID 135467818
2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazole
CID 67827143
3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6490936
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3161198) is 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1C=Cc1nn2c(C(C)(C)C)nnc2s1.
What is the InChIKey of 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHXNAQXLBJPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-16(2,3)14-17-18-15-20(14)19-13(22-15)10-9-11-7-5-6-8-12(11)21-4/h5-10H,1-4H3.
What are the key properties of 3-tert-butyl-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-[2-(2-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-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3161198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).