N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C12H11N5O2S2 — CID 736625

IUPACN-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C12H11N5O2S2/c1-13-10(19)14-9(18)6-20-11-15-16-12-17(11)7-4-2-3-5-8(7)21-12/h2-5H,6H2,1H3,(H2,13,14,18,19)
InChIKeyHTVWUZFRUTZOPP-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.49
Rot. Bonds3

About N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 736625) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID736625
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC NameN-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C12H11N5O2S2/c1-13-10(19)14-9(18)6-20-11-15-16-12-17(11)7-4-2-3-5-8(7)21-12/h2-5H,6H2,1H3,(H2,13,14,18,19)
InChIKeyHTVWUZFRUTZOPP-UHFFFAOYSA-N
XLogP1.49
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
N-(2,4-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612821
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 736625) is N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is CNC(=O)NC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is HTVWUZFRUTZOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-13-10(19)14-9(18)6-20-11-15-16-12-17(11)7-4-2-3-5-8(7)21-12/h2-5H,6H2,1H3,(H2,13,14,18,19).
What are the key properties of N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 321.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).