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

C12H13ClF2N6S — CID 52898134

IUPAC3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1
InChIInChI=1S/C12H13ClF2N6S/c1-6(2)4-7-5-8(20(3)18-7)9-19-21-10(12(13,14)15)16-17-11(21)22-9/h5-6H,4H2,1-3H3
InChIKeyQAEKLRWIEGTGDF-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.07
Rot. Bonds4

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

3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52898134) has the molecular formula C12H13ClF2N6S and a molecular weight of 346.79 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52898134
Molecular FormulaC12H13ClF2N6S
Molecular Weight346.79 g/mol
Exact Mass346.06
IUPAC Name3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1
InChIInChI=1S/C12H13ClF2N6S/c1-6(2)4-7-5-8(20(3)18-7)9-19-21-10(12(13,14)15)16-17-11(21)22-9/h5-6H,4H2,1-3H3
InChIKeyQAEKLRWIEGTGDF-UHFFFAOYSA-N
XLogP3.07
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.07
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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52898134) is 3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1cc(-c2nn3c(C(F)(F)Cl)nnc3s2)n(C)n1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QAEKLRWIEGTGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N6S/c1-6(2)4-7-5-8(20(3)18-7)9-19-21-10(12(13,14)15)16-17-11(21)22-9/h5-6H,4H2,1-3H3.
What are the key properties of 3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[chloro(difluoro)methyl]-6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 346.79 g/mol, XLogP of 3.07, 4 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-(2-methylpropyl)pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52898134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).