tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate

C17H20BrN5O2S — CID 4892434

IUPACtert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(Br)cc1)CS2
InChIInChI=1S/C17H20BrN5O2S/c1-10(19-16(24)25-17(2,3)4)14-20-21-15-23(14)22-13(9-26-15)11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,19,24)
InChIKeyJAFZYQZYYBKWHW-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate

tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate (PubChem CID 4892434) has the molecular formula C17H20BrN5O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
PubChem CID4892434
Molecular FormulaC17H20BrN5O2S
Molecular Weight438.35 g/mol
Exact Mass437.05
IUPAC Nametert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(Br)cc1)CS2
InChIInChI=1S/C17H20BrN5O2S/c1-10(19-16(24)25-17(2,3)4)14-20-21-15-23(14)22-13(9-26-15)11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,19,24)
InChIKeyJAFZYQZYYBKWHW-UHFFFAOYSA-N
XLogP3.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4891767
tert-butyl N-[1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropyl]carbamate
CID 4886045
tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4891334
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4885752
tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4859586
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
CID 4889459
4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol
CID 59338842
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
6-(4-bromophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 650338
tert-butyl N-[(1R)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 134470223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate (CID 4892434) is tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(Br)cc1)CS2.
What is the InChIKey of tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate?
The InChIKey is JAFZYQZYYBKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2S/c1-10(19-16(24)25-17(2,3)4)14-20-21-15-23(14)22-13(9-26-15)11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate?
tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate has a molecular weight of 438.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 4892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).