2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol

C21H20N4O3S — CID 135467818

IUPAC2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol
SMILESCCc1cc(/C=C/c2nn3c(-c4ccccc4O)nnc3s2)c(OC)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-4-13-11-14(18(28-3)12-17(13)27-2)9-10-19-24-25-20(22-23-21(25)29-19)15-7-5-6-8-16(15)26/h5-12,26H,4H2,1-3H3/b10-9+
InChIKeyBQLRANHIUJELMI-MDZDMXLPSA-N
MW408.48 g/mol
LogP4.31
Rot. Bonds6

About 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol

2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol (PubChem CID 135467818) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol.

Molecular Properties

Compound Name2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol
PubChem CID135467818
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol
SMILESCCc1cc(/C=C/c2nn3c(-c4ccccc4O)nnc3s2)c(OC)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-4-13-11-14(18(28-3)12-17(13)27-2)9-10-19-24-25-20(22-23-21(25)29-19)15-7-5-6-8-16(15)26/h5-12,26H,4H2,1-3H3/b10-9+
InChIKeyBQLRANHIUJELMI-MDZDMXLPSA-N
XLogP4.31
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(furan-2-yl)ethenyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966696
7-[2-(2-methoxyphenyl)ethenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 71965695
3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 94771493
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
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-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161198
3-(ethylsulfanylmethyl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171146523
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3988318
6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938376

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol?
The IUPAC name of 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) is 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol.
What is the SMILES notation for 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol?
The canonical SMILES for 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol is CCc1cc(/C=C/c2nn3c(-c4ccccc4O)nnc3s2)c(OC)cc1OC.
What is the InChIKey of 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol?
The InChIKey is BQLRANHIUJELMI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-4-13-11-14(18(28-3)12-17(13)27-2)9-10-19-24-25-20(22-23-21(25)29-19)15-7-5-6-8-16(15)26/h5-12,26H,4H2,1-3H3/b10-9+.
What are the key properties of 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol?
2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol has a molecular weight of 408.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-(5-ethyl-2,4-dimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]phenol is sourced from PubChem (CID 135467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).