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

C11H11N5S — CID 113375085

IUPACN-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCCn3ccnn3)snc2c1
InChIInChI=1S/C11H11N5S/c1-2-4-10-9(3-1)11(17-14-10)12-5-7-16-8-6-13-15-16/h1-4,6,8,12H,5,7H2
InChIKeyYZCSIEHWNKLLDS-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.00
Rot. Bonds4

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

N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine (PubChem CID 113375085) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine
PubChem CID113375085
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC NameN-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCCn3ccnn3)snc2c1
InChIInChI=1S/C11H11N5S/c1-2-4-10-9(3-1)11(17-14-10)12-5-7-16-8-6-13-15-16/h1-4,6,8,12H,5,7H2
InChIKeyYZCSIEHWNKLLDS-UHFFFAOYSA-N
XLogP2.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine (CID 113375085) is N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine is c1ccc2c(NCCn3ccnn3)snc2c1.
What is the InChIKey of N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine?
The InChIKey is YZCSIEHWNKLLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-2-4-10-9(3-1)11(17-14-10)12-5-7-16-8-6-13-15-16/h1-4,6,8,12H,5,7H2.
What are the key properties of N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine?
N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine has a molecular weight of 245.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(triazol-1-yl)ethyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 113375085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).