3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C26H22N4O2S — CID 4004274

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccc4c(c2)-c2ccccc2C4)CS3)cc1OC
InChIInChI=1S/C26H22N4O2S/c1-31-23-10-7-16(11-24(23)32-2)12-25-27-28-26-30(25)29-22(15-33-26)19-9-8-18-13-17-5-3-4-6-20(17)21(18)14-19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyAIYCVWIDBIDGDQ-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.82
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4004274) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4004274
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccc4c(c2)-c2ccccc2C4)CS3)cc1OC
InChIInChI=1S/C26H22N4O2S/c1-31-23-10-7-16(11-24(23)32-2)12-25-27-28-26-30(25)29-22(15-33-26)19-9-8-18-13-17-5-3-4-6-20(17)21(18)14-19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyAIYCVWIDBIDGDQ-UHFFFAOYSA-N
XLogP4.82
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7385687
6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 658894
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 18577193
3-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136660
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295460
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 41002963
3-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3788138
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4004274) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(Cc2nnc3n2N=C(c2ccc4c(c2)-c2ccccc2C4)CS3)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is AIYCVWIDBIDGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-31-23-10-7-16(11-24(23)32-2)12-25-27-28-26-30(25)29-22(15-33-26)19-9-8-18-13-17-5-3-4-6-20(17)21(18)14-19/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 454.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(9H-fluoren-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4004274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).