N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine

C12H14N4S2 — CID 888955

IUPACN,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine
SMILESCN(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
InChIKeyCDFOUWJQPXLDGX-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.60
Rot. Bonds4

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

N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine (PubChem CID 888955) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine
PubChem CID888955
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC NameN,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine
SMILESCN(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
InChIKeyCDFOUWJQPXLDGX-UHFFFAOYSA-N
XLogP2.60
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine (CID 888955) is N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine is CN(C)CCSc1nnc2sc3ccccc3n12.
What is the InChIKey of N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine?
The InChIKey is CDFOUWJQPXLDGX-UHFFFAOYSA-N. 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.
What are the key properties of N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine?
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine has a molecular weight of 278.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanamine is sourced from PubChem (CID 888955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).