2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine

C12H14N4S — CID 82023909

IUPAC2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine
SMILESCC(C)C(N)c1nnc2sc3ccccc3n12
InChIInChI=1S/C12H14N4S/c1-7(2)10(13)11-14-15-12-16(11)8-5-3-4-6-9(8)17-12/h3-7,10H,13H2,1-2H3
InChIKeyDVXCFEUTIUOWQE-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.60
Rot. Bonds2

About 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine

2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine (PubChem CID 82023909) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine
PubChem CID82023909
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine
SMILESCC(C)C(N)c1nnc2sc3ccccc3n12
InChIInChI=1S/C12H14N4S/c1-7(2)10(13)11-14-15-12-16(11)8-5-3-4-6-9(8)17-12/h3-7,10H,13H2,1-2H3
InChIKeyDVXCFEUTIUOWQE-UHFFFAOYSA-N
XLogP2.60
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine?
The IUPAC name of 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine (CID 82023909) is 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine.
What is the SMILES notation for 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine?
The canonical SMILES for 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine is CC(C)C(N)c1nnc2sc3ccccc3n12.
What is the InChIKey of 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine?
The InChIKey is DVXCFEUTIUOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-7(2)10(13)11-14-15-12-16(11)8-5-3-4-6-9(8)17-12/h3-7,10H,13H2,1-2H3.
What are the key properties of 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine?
2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine has a molecular weight of 246.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)propan-1-amine is sourced from PubChem (CID 82023909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).