2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid

C11H8N4O2S — CID 114003301

IUPAC2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C11H8N4O2S/c16-11(17)4-8-5-13-14-15(8)7-1-2-9-10(3-7)18-6-12-9/h1-3,5-6H,4H2,(H,16,17)
InChIKeyNXAHHMVILXJXBD-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.50
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid

2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid (PubChem CID 114003301) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
PubChem CID114003301
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C11H8N4O2S/c16-11(17)4-8-5-13-14-15(8)7-1-2-9-10(3-7)18-6-12-9/h1-3,5-6H,4H2,(H,16,17)
InChIKeyNXAHHMVILXJXBD-UHFFFAOYSA-N
XLogP1.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid (CID 114003301) is 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid is O=C(O)Cc1cnnn1-c1ccc2ncsc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid?
The InChIKey is NXAHHMVILXJXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-11(17)4-8-5-13-14-15(8)7-1-2-9-10(3-7)18-6-12-9/h1-3,5-6H,4H2,(H,16,17).
What are the key properties of 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid?
2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid has a molecular weight of 260.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid is sourced from PubChem (CID 114003301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).