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

C18H17BrN4S — CID 45136693

IUPAC3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)cc1
InChIInChI=1S/C18H16N4S.BrH/c1-12-6-8-14(9-7-12)16-11-23-18-20-19-17(22(18)21-16)15-5-3-4-13(2)10-15;/h3-10H,11H2,1-2H3;1H
InChIKeyKOKNLAHKRMVVJI-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.50
Rot. Bonds2

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

3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45136693) has the molecular formula C18H17BrN4S and a molecular weight of 401.33 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45136693
Molecular FormulaC18H17BrN4S
Molecular Weight401.33 g/mol
Exact Mass400.04
IUPAC Name3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Cc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)cc1
InChIInChI=1S/C18H16N4S.BrH/c1-12-6-8-14(9-7-12)16-11-23-18-20-19-17(22(18)21-16)15-5-3-4-13(2)10-15;/h3-10H,11H2,1-2H3;1H
InChIKeyKOKNLAHKRMVVJI-UHFFFAOYSA-N
XLogP4.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
6-(3-methoxyphenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577186
6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5234494
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
CID 59665128
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295443
3-(3-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5233081
6-[5-(2,5-dichlorophenyl)thiophen-2-yl]-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 51368446
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
N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
CID 59665095

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45136693) is 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.Cc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)SC2)cc1.
What is the InChIKey of 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is KOKNLAHKRMVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S.BrH/c1-12-6-8-14(9-7-12)16-11-23-18-20-19-17(22(18)21-16)15-5-3-4-13(2)10-15;/h3-10H,11H2,1-2H3;1H.
What are the key properties of 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 401.33 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45136693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).