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

C10H9ClF2N6S — CID 52899645

IUPAC3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nn2c(C(F)(F)Cl)nnc2s1
InChIInChI=1S/C10H9ClF2N6S/c1-3-18-6(4-5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3
InChIKeyKPDUYJHRYFZDIW-UHFFFAOYSA-N
MW318.74 g/mol
LogP2.67
Rot. Bonds3

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

3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52899645) has the molecular formula C10H9ClF2N6S and a molecular weight of 318.74 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52899645
Molecular FormulaC10H9ClF2N6S
Molecular Weight318.74 g/mol
Exact Mass318.03
IUPAC Name3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nn2c(C(F)(F)Cl)nnc2s1
InChIInChI=1S/C10H9ClF2N6S/c1-3-18-6(4-5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3
InChIKeyKPDUYJHRYFZDIW-UHFFFAOYSA-N
XLogP2.67
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 52.67
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-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52899645) is 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)cc1-c1nn2c(C(F)(F)Cl)nnc2s1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KPDUYJHRYFZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N6S/c1-3-18-6(4-5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3.
What are the key properties of 3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[chloro(difluoro)methyl]-6-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 318.74 g/mol, XLogP of 2.67, 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-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52899645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).