6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C18H17BrN4OS — CID 18577186

IUPAC6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1cccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)c1
InChIInChI=1S/C18H16N4OS.BrH/c1-12-5-3-7-14(9-12)17-19-20-18-22(17)21-16(11-24-18)13-6-4-8-15(10-13)23-2;/h3-10H,11H2,1-2H3;1H
InChIKeyCHTDNLKFDXCRTG-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.20
Rot. Bonds3

About 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 18577186) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID18577186
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1cccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)c1
InChIInChI=1S/C18H16N4OS.BrH/c1-12-5-3-7-14(9-12)17-19-20-18-22(17)21-16(11-24-18)13-6-4-8-15(10-13)23-2;/h3-10H,11H2,1-2H3;1H
InChIKeyCHTDNLKFDXCRTG-UHFFFAOYSA-N
XLogP4.20
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5233081
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
3-(3-methoxyphenyl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3710498
2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
CID 162540348
3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 146061288
3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588409
6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588379
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136672
3-(4-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3840487
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3788138

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 18577186) is 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1cccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is CHTDNLKFDXCRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS.BrH/c1-12-5-3-7-14(9-12)17-19-20-18-22(17)21-16(11-24-18)13-6-4-8-15(10-13)23-2;/h3-10H,11H2,1-2H3;1H.
What are the key properties of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 417.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 18577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).