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

C17H14BrClN4OS — CID 146061288

IUPAC3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1cccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)c1
InChIInChI=1S/C17H13ClN4OS.BrH/c1-23-12-6-4-5-11(9-12)15-10-24-17-20-19-16(22(17)21-15)13-7-2-3-8-14(13)18;/h2-9H,10H2,1H3;1H
InChIKeyRILXGMJWRUCSEH-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.54
Rot. Bonds3

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

3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 146061288) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID146061288
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1cccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)c1
InChIInChI=1S/C17H13ClN4OS.BrH/c1-23-12-6-4-5-11(9-12)15-10-24-17-20-19-16(22(17)21-15)13-7-2-3-8-14(13)18;/h2-9H,10H2,1H3;1H
InChIKeyRILXGMJWRUCSEH-UHFFFAOYSA-N
XLogP4.54
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588409
6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577186
3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5233081
3-(3-methoxyphenyl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3710498
6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588379
2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
CID 162540348
3-(4-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3840487
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520520
3-(5-chloro-2-methoxyphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 16765981
3-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 18577193

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 146061288) is 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1cccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is RILXGMJWRUCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS.BrH/c1-23-12-6-4-5-11(9-12)15-10-24-17-20-19-16(22(17)21-15)13-7-2-3-8-14(13)18;/h2-9H,10H2,1H3;1H.
What are the key properties of 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 437.75 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 146061288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).