1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H7F3N4OS — CID 62582338

IUPAC1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nc3ccccc3s2)nn1)C(F)(F)F
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)11(20)8-5-19(18-17-8)6-10-16-7-3-1-2-4-9(7)21-10/h1-5H,6H2
InChIKeyLSZTUMJFKZQLFZ-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.68
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62582338) has the molecular formula C12H7F3N4OS and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62582338
Molecular FormulaC12H7F3N4OS
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Name1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2nc3ccccc3s2)nn1)C(F)(F)F
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)11(20)8-5-19(18-17-8)6-10-16-7-3-1-2-4-9(7)21-10/h1-5H,6H2
InChIKeyLSZTUMJFKZQLFZ-UHFFFAOYSA-N
XLogP2.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone 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 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62582338) is 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2nc3ccccc3s2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is LSZTUMJFKZQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4OS/c13-12(14,15)11(20)8-5-19(18-17-8)6-10-16-7-3-1-2-4-9(7)21-10/h1-5H,6H2.
What are the key properties of 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 312.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).