1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone

C27H26N4O4S — CID 70694508

IUPAC1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone
SMILESCOc1cc(-c2nnc3n2NC(CC(=O)c2ccc(C)cc2)(c2ccccc2)S3)cc(OC)c1OC
InChIInChI=1S/C27H26N4O4S/c1-17-10-12-18(13-11-17)21(32)16-27(20-8-6-5-7-9-20)30-31-25(28-29-26(31)36-27)19-14-22(33-2)24(35-4)23(15-19)34-3/h5-15,30H,16H2,1-4H3
InChIKeyBEHRMCPTDYZFML-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.05
Rot. Bonds8

About 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone

1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone (PubChem CID 70694508) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone
PubChem CID70694508
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone
SMILESCOc1cc(-c2nnc3n2NC(CC(=O)c2ccc(C)cc2)(c2ccccc2)S3)cc(OC)c1OC
InChIInChI=1S/C27H26N4O4S/c1-17-10-12-18(13-11-17)21(32)16-27(20-8-6-5-7-9-20)30-31-25(28-29-26(31)36-27)19-14-22(33-2)24(35-4)23(15-19)34-3/h5-15,30H,16H2,1-4H3
InChIKeyBEHRMCPTDYZFML-UHFFFAOYSA-N
XLogP5.05
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone (CID 70694508) is 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone is COc1cc(-c2nnc3n2NC(CC(=O)c2ccc(C)cc2)(c2ccccc2)S3)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone?
The InChIKey is BEHRMCPTDYZFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-17-10-12-18(13-11-17)21(32)16-27(20-8-6-5-7-9-20)30-31-25(28-29-26(31)36-27)19-14-22(33-2)24(35-4)23(15-19)34-3/h5-15,30H,16H2,1-4H3.
What are the key properties of 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone?
1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone has a molecular weight of 502.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone is sourced from PubChem (CID 70694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).