2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine

C11H11N5OS — CID 79872179

IUPAC2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C11H11N5OS/c1-2-17-10-14-9(12)16(15-10)11-13-7-5-3-4-6-8(7)18-11/h3-6H,2H2,1H3,(H2,12,14,15)
InChIKeyYAWLAWXWOKUMJR-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.86
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine

2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine (PubChem CID 79872179) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
PubChem CID79872179
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C11H11N5OS/c1-2-17-10-14-9(12)16(15-10)11-13-7-5-3-4-6-8(7)18-11/h3-6H,2H2,1H3,(H2,12,14,15)
InChIKeyYAWLAWXWOKUMJR-UHFFFAOYSA-N
XLogP1.86
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine (CID 79872179) is 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine is CCOc1nc(N)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine?
The InChIKey is YAWLAWXWOKUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-2-17-10-14-9(12)16(15-10)11-13-7-5-3-4-6-8(7)18-11/h3-6H,2H2,1H3,(H2,12,14,15).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine?
2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine has a molecular weight of 261.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine is sourced from PubChem (CID 79872179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).