6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H15BrN4OS — CID 3789928

IUPAC6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
InChIInChI=1S/C18H15BrN4OS/c1-2-24-13-9-7-12(8-10-13)17-20-21-18-23(17)22-16(11-25-18)14-5-3-4-6-15(14)19/h3-10H,2,11H2,1H3
InChIKeyLTFNOBFJEIMTQJ-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.46
Rot. Bonds4

About 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3789928) has the molecular formula C18H15BrN4OS and a molecular weight of 415.32 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3789928
Molecular FormulaC18H15BrN4OS
Molecular Weight415.32 g/mol
Exact Mass414.01
IUPAC Name6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
InChIInChI=1S/C18H15BrN4OS/c1-2-24-13-9-7-12(8-10-13)17-20-21-18-23(17)22-16(11-25-18)14-5-3-4-6-15(14)19/h3-10H,2,11H2,1H3
InChIKeyLTFNOBFJEIMTQJ-UHFFFAOYSA-N
XLogP4.46
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Related Compounds

6-(2-bromophenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3753993
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-methoxyphenyl)-6-naphthalen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3840487
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3806587
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851
3-(3-methoxyphenyl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3710498
6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5234494
3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3801841
6-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3823349

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3789928) is 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1.
What is the InChIKey of 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is LTFNOBFJEIMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4OS/c1-2-24-13-9-7-12(8-10-13)17-20-21-18-23(17)22-16(11-25-18)14-5-3-4-6-15(14)19/h3-10H,2,11H2,1H3.
What are the key properties of 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 415.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3789928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).