N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C6H7ClF3N3S — CID 107306039

IUPACN-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H7ClF3N3S/c1-13(3-2-7)5-11-4(12-14-5)6(8,9)10/h2-3H2,1H3
InChIKeyIELWXCJXNAXEJK-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.23
Rot. Bonds3

About N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306039) has the molecular formula C6H7ClF3N3S and a molecular weight of 245.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306039
Molecular FormulaC6H7ClF3N3S
Molecular Weight245.66 g/mol
Exact Mass245.00
IUPAC NameN-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H7ClF3N3S/c1-13(3-2-7)5-11-4(12-14-5)6(8,9)10/h2-3H2,1H3
InChIKeyIELWXCJXNAXEJK-UHFFFAOYSA-N
XLogP2.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306039) is N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CN(CCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IELWXCJXNAXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3S/c1-13(3-2-7)5-11-4(12-14-5)6(8,9)10/h2-3H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 245.66 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).