3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H11ClF2N6S — CID 52898498

IUPAC3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1
InChIInChI=1S/C11H11ClF2N6S/c1-5(2)6-4-7(19(3)17-6)8-18-20-9(11(12,13)14)15-16-10(20)21-8/h4-5H,1-3H3
InChIKeyKDBAWKZTQMBYJB-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.00
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52898498) has the molecular formula C11H11ClF2N6S and a molecular weight of 332.77 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52898498
Molecular FormulaC11H11ClF2N6S
Molecular Weight332.77 g/mol
Exact Mass332.04
IUPAC Name3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1
InChIInChI=1S/C11H11ClF2N6S/c1-5(2)6-4-7(19(3)17-6)8-18-20-9(11(12,13)14)15-16-10(20)21-8/h4-5H,1-3H3
InChIKeyKDBAWKZTQMBYJB-UHFFFAOYSA-N
XLogP3.00
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52898498) is 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KDBAWKZTQMBYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N6S/c1-5(2)6-4-7(19(3)17-6)8-18-20-9(11(12,13)14)15-16-10(20)21-8/h4-5H,1-3H3.
What are the key properties of 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.77 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52898498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).