3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C11H11ClFN3OS — CID 65268062

IUPAC3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(-c2ccc(F)c(Cl)c2)ns1
InChIInChI=1S/C11H11ClFN3OS/c1-17-5-4-14-11-15-10(16-18-11)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyUIXPWBQFCQRLNL-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.06
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268062) has the molecular formula C11H11ClFN3OS and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65268062
Molecular FormulaC11H11ClFN3OS
Molecular Weight287.75 g/mol
Exact Mass287.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(-c2ccc(F)c(Cl)c2)ns1
InChIInChI=1S/C11H11ClFN3OS/c1-17-5-4-14-11-15-10(16-18-11)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyUIXPWBQFCQRLNL-UHFFFAOYSA-N
XLogP3.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 65268062) is 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(-c2ccc(F)c(Cl)c2)ns1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UIXPWBQFCQRLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS/c1-17-5-4-14-11-15-10(16-18-11)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.75 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).