6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H17BrN4O3S — CID 3806129

IUPAC6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc(OC)c1OC
InChIInChI=1S/C19H17BrN4O3S/c1-25-15-8-12(9-16(26-2)17(15)27-3)18-21-22-19-24(18)23-14(10-28-19)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3
InChIKeyKVTMNTRWIFYECT-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.09
Rot. Bonds5

About 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3806129) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3806129
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc(OC)c1OC
InChIInChI=1S/C19H17BrN4O3S/c1-25-15-8-12(9-16(26-2)17(15)27-3)18-21-22-19-24(18)23-14(10-28-19)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3
InChIKeyKVTMNTRWIFYECT-UHFFFAOYSA-N
XLogP4.09
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

BMCL181297 Compound 5F
CID 17757146
6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662965
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
triazolothiadiazine, 5D
CID 17757132
3-(2,4-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757139
triazolothiadiazine, 8H
CID 17757154
6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3806129) is 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc(OC)c1OC.
What is the InChIKey of 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KVTMNTRWIFYECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-25-15-8-12(9-16(26-2)17(15)27-3)18-21-22-19-24(18)23-14(10-28-19)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 461.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3806129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).