3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole

C4H3ClF2N2S — CID 135170529

IUPAC3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C(F)(F)Cl)ns1
InChIInChI=1S/C4H3ClF2N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3
InChIKeyNJTZIMOKGPPUHR-UHFFFAOYSA-N
MW184.60 g/mol
LogP2.13
Rot. Bonds1

About 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole

3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole (PubChem CID 135170529) has the molecular formula C4H3ClF2N2S and a molecular weight of 184.60 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole
PubChem CID135170529
Molecular FormulaC4H3ClF2N2S
Molecular Weight184.60 g/mol
Exact Mass183.97
IUPAC Name3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C(F)(F)Cl)ns1
InChIInChI=1S/C4H3ClF2N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3
InChIKeyNJTZIMOKGPPUHR-UHFFFAOYSA-N
XLogP2.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole (CID 135170529) is 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole is Cc1nc(C(F)(F)Cl)ns1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole?
The InChIKey is NJTZIMOKGPPUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3.
What are the key properties of 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole?
3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole has a molecular weight of 184.60 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 135170529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).