4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine

C13H15N5S — CID 79147368

IUPAC4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3nncn3C)nc12
InChIInChI=1S/C13H15N5S/c1-9-4-3-5-10-12(9)16-13(19-10)14-7-6-11-17-15-8-18(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyUYOXLYIRYYVTAY-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine

4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 79147368) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID79147368
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3nncn3C)nc12
InChIInChI=1S/C13H15N5S/c1-9-4-3-5-10-12(9)16-13(19-10)14-7-6-11-17-15-8-18(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyUYOXLYIRYYVTAY-UHFFFAOYSA-N
XLogP2.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine (CID 79147368) is 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine is Cc1cccc2sc(NCCc3nncn3C)nc12.
What is the InChIKey of 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is UYOXLYIRYYVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-9-4-3-5-10-12(9)16-13(19-10)14-7-6-11-17-15-8-18(11)2/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine?
4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 273.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79147368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).