2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride

C11H4ClF3N4OS — CID 91673549

IUPAC2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride
SMILESO=C(Cl)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H4ClF3N4OS/c12-7(20)5-3-1-2-4-6(5)8-18-19-9(11(13,14)15)16-17-10(19)21-8/h1-4H
InChIKeyKYPWOTWOSSIAGT-UHFFFAOYSA-N
MW332.69 g/mol
LogP3.25
Rot. Bonds2

About 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride (PubChem CID 91673549) has the molecular formula C11H4ClF3N4OS and a molecular weight of 332.69 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride
PubChem CID91673549
Molecular FormulaC11H4ClF3N4OS
Molecular Weight332.69 g/mol
Exact Mass331.97
IUPAC Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride
SMILESO=C(Cl)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H4ClF3N4OS/c12-7(20)5-3-1-2-4-6(5)8-18-19-9(11(13,14)15)16-17-10(19)21-8/h1-4H
InChIKeyKYPWOTWOSSIAGT-UHFFFAOYSA-N
XLogP3.25
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride?
The IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride (CID 91673549) is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride.
What is the SMILES notation for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride?
The canonical SMILES for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride is O=C(Cl)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride?
The InChIKey is KYPWOTWOSSIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF3N4OS/c12-7(20)5-3-1-2-4-6(5)8-18-19-9(11(13,14)15)16-17-10(19)21-8/h1-4H.
What are the key properties of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride?
2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride has a molecular weight of 332.69 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoyl chloride is sourced from PubChem (CID 91673549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).