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

C17H13BrN4OS — CID 1284791

IUPAC6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C17H13BrN4OS/c18-13-8-6-12(7-9-13)15-11-24-17-20-19-16(22(17)21-15)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyJMSVBJIETQCUDJ-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.98
Rot. Bonds4

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

6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1284791) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1284791
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C17H13BrN4OS/c18-13-8-6-12(7-9-13)15-11-24-17-20-19-16(22(17)21-15)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyJMSVBJIETQCUDJ-UHFFFAOYSA-N
XLogP3.98
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5163675
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
6-(4-fluorophenyl)-3-[(4-nitrophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520426
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 102288529
6-(4-bromophenyl)-3-[(2-ethylbenzimidazol-1-yl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 10551626
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520490
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methanamine
CID 4971408
3-[(4-chlorophenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520437

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1284791) is 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JMSVBJIETQCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-13-8-6-12(7-9-13)15-11-24-17-20-19-16(22(17)21-15)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 401.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1284791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).