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

C16H14N4O2S2 — CID 41002963

IUPAC3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1OC
InChIInChI=1S/C16H14N4O2S2/c1-21-12-6-5-10(8-13(12)22-2)15-17-18-16-20(15)19-11(9-24-16)14-4-3-7-23-14/h3-8H,9H2,1-2H3
InChIKeyBSKHYAFFOGHDLL-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.38
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 41002963) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID41002963
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1OC
InChIInChI=1S/C16H14N4O2S2/c1-21-12-6-5-10(8-13(12)22-2)15-17-18-16-20(15)19-11(9-24-16)14-4-3-7-23-14/h3-8H,9H2,1-2H3
InChIKeyBSKHYAFFOGHDLL-UHFFFAOYSA-N
XLogP3.38
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3788138
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
CID 162540348
6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 658894
2-[2,6-dimethoxy-4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenoxy]-N,N-dimethylethanamine;3-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 161227465
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2814708
6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663406
6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3823349
3-(3-chlorophenyl)-6-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3533408
3-(4-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3840487

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 41002963) is 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BSKHYAFFOGHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-21-12-6-5-10(8-13(12)22-2)15-17-18-16-20(15)19-11(9-24-16)14-4-3-7-23-14/h3-8H,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 358.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 41002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).