3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile

C14H11N5OS2 — CID 4689014

IUPAC3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5H,7,16H2,1H3
InChIKeyZIJAYIRDERNIQP-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.36
Rot. Bonds4

About 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile

3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile (PubChem CID 4689014) has the molecular formula C14H11N5OS2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
PubChem CID4689014
Molecular FormulaC14H11N5OS2
Molecular Weight329.41 g/mol
Exact Mass329.04
IUPAC Name3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5H,7,16H2,1H3
InChIKeyZIJAYIRDERNIQP-UHFFFAOYSA-N
XLogP2.36
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
CID 2417375
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 2612889
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
CID 2310838
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
1-(2,6-dimethylpiperidin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 51140561
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile (CID 4689014) is 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile?
The InChIKey is ZIJAYIRDERNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5H,7,16H2,1H3.
What are the key properties of 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile?
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile has a molecular weight of 329.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile is sourced from PubChem (CID 4689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).