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

C19H17BrN4OS — CID 3816426

IUPAC6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Oc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1
InChIInChI=1S/C19H17BrN4OS/c1-12(2)25-16-5-3-4-14(10-16)18-21-22-19-24(18)23-17(11-26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3
InChIKeyJDBREJHLOBKRDF-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.85
Rot. Bonds4

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

6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3816426) has the molecular formula C19H17BrN4OS and a molecular weight of 429.34 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3816426
Molecular FormulaC19H17BrN4OS
Molecular Weight429.34 g/mol
Exact Mass428.03
IUPAC Name6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)Oc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1
InChIInChI=1S/C19H17BrN4OS/c1-12(2)25-16-5-3-4-14(10-16)18-21-22-19-24(18)23-17(11-26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3
InChIKeyJDBREJHLOBKRDF-UHFFFAOYSA-N
XLogP4.85
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3816426) is 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)Oc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1.
What is the InChIKey of 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JDBREJHLOBKRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4OS/c1-12(2)25-16-5-3-4-14(10-16)18-21-22-19-24(18)23-17(11-26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-bromophenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 429.34 g/mol, XLogP of 4.85, 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-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3816426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).