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

C20H26BrN5O2S — CID 4891767

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

tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate (PubChem CID 4891767) has the molecular formula C20H26BrN5O2S and a molecular weight of 480.43 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]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
• PubChem CID: 4891767
• Molecular Formula: C20H26BrN5O2S
• Molecular Weight: 480.43 g/mol
• Exact Mass: 479.10
• IUPAC Name: tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(Br)cc1)CS2
• InChI: InChI=1S/C20H26BrN5O2S/c1-12(2)10-15(22-19(27)28-20(3,4)5)17-23-24-18-26(17)25-16(11-29-18)13-6-8-14(21)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,22,27)
• InChIKey: LAMKVPVVUGZVOW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-methylbutyl]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]-3-methylbutyl]carbamate (CID 4891767) is tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]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]-3-methylbutyl]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]-3-methylbutyl]carbamate is CC(C)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]-3-methylbutyl]carbamate?

The InChIKey is LAMKVPVVUGZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2S/c1-12(2)10-15(22-19(27)28-20(3,4)5)17-23-24-18-26(17)25-16(11-29-18)13-6-8-14(21)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,22,27).

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]-3-methylbutyl]carbamate?

tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate has a molecular weight of 480.43 g/mol, XLogP of 5.01, 5 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]-3-methylbutyl]carbamate is sourced from PubChem (CID 4891767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).