dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium

C12H15N4S2+ — CID 4295804

IUPACdimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium
SMILESC[NH+](C)CCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C12H14N4S2/c1-15(2)7-8-17-11-13-14-12-16(11)9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3/p+1
InChIKeyCDFOUWJQPXLDGX-UHFFFAOYSA-O
MW279.41 g/mol
LogP1.18
Rot. Bonds4

About dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium

dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium (PubChem CID 4295804) has the molecular formula C12H15N4S2+ and a molecular weight of 279.41 g/mol. Its IUPAC name is dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium
PubChem CID4295804
Molecular FormulaC12H15N4S2+
Molecular Weight279.41 g/mol
Exact Mass279.07
IUPAC Namedimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium
SMILESC[NH+](C)CCSc1nnc2sc3ccccc3n12
InChIInChI=1S/C12H14N4S2/c1-15(2)7-8-17-11-13-14-12-16(11)9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3/p+1
InChIKeyCDFOUWJQPXLDGX-UHFFFAOYSA-O
XLogP1.18
TPSA34.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 24596275
(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 99774797
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
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51303458
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
CID 47556004

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium?
The IUPAC name of dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium (CID 4295804) is dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium.
What is the SMILES notation for dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium?
The canonical SMILES for dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium is C[NH+](C)CCSc1nnc2sc3ccccc3n12.
What is the InChIKey of dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium?
The InChIKey is CDFOUWJQPXLDGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N4S2/c1-15(2)7-8-17-11-13-14-12-16(11)9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium?
dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium has a molecular weight of 279.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium is sourced from PubChem (CID 4295804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).