3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole

C16H13N5O2S — CID 4972582

IUPAC3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1ccccc1C=Cc1nn2c(-c3cc(C)on3)nnc2s1
InChIInChI=1S/C16H13N5O2S/c1-10-9-12(20-23-10)15-17-18-16-21(15)19-14(24-16)8-7-11-5-3-4-6-13(11)22-2/h3-9H,1-2H3
InChIKeyQRCRURIUDBCBKP-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.33
Rot. Bonds4

About 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole

3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole (PubChem CID 4972582) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
PubChem CID4972582
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1ccccc1C=Cc1nn2c(-c3cc(C)on3)nnc2s1
InChIInChI=1S/C16H13N5O2S/c1-10-9-12(20-23-10)15-17-18-16-21(15)19-14(24-16)8-7-11-5-3-4-6-13(11)22-2/h3-9H,1-2H3
InChIKeyQRCRURIUDBCBKP-UHFFFAOYSA-N
XLogP3.33
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962956
7-[2-(2-methoxyphenyl)ethenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 71965695
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
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
6-[2-(furan-2-yl)ethenyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966696
3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 23006574
5-methyl-3-[6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-1,2-oxazole
CID 4894788
3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973272
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
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
CID 4892888

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 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) is 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole is COc1ccccc1C=Cc1nn2c(-c3cc(C)on3)nnc2s1.
What is the InChIKey of 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is QRCRURIUDBCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-10-9-12(20-23-10)15-17-18-16-21(15)19-14(24-16)8-7-11-5-3-4-6-13(11)22-2/h3-9H,1-2H3.
What are the key properties of 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 339.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 4972582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).