(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C11H6BrN3OS — CID 754563

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C\c2ccc(Br)cc2)sc2ncnn12
InChIInChI=1S/C11H6BrN3OS/c12-8-3-1-7(2-4-8)5-9-10(16)15-11(17-9)13-6-14-15/h1-6H/b9-5+
InChIKeyNNZFABCEKKYIQH-WEVVVXLNSA-N
MW308.16 g/mol
LogP1.46
Rot. Bonds1

About (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 754563) has the molecular formula C11H6BrN3OS and a molecular weight of 308.16 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID754563
Molecular FormulaC11H6BrN3OS
Molecular Weight308.16 g/mol
Exact Mass306.94
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C\c2ccc(Br)cc2)sc2ncnn12
InChIInChI=1S/C11H6BrN3OS/c12-8-3-1-7(2-4-8)5-9-10(16)15-11(17-9)13-6-14-15/h1-6H/b9-5+
InChIKeyNNZFABCEKKYIQH-WEVVVXLNSA-N
XLogP1.46
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 754563) is (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C\c2ccc(Br)cc2)sc2ncnn12.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NNZFABCEKKYIQH-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H6BrN3OS/c12-8-3-1-7(2-4-8)5-9-10(16)15-11(17-9)13-6-14-15/h1-6H/b9-5+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 308.16 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 754563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).