N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H15ClF3N3OS — CID 114276331

IUPACN-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCOCCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15ClF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyOPINRLXEWATONW-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114276331) has the molecular formula C10H15ClF3N3OS and a molecular weight of 317.76 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114276331
Molecular FormulaC10H15ClF3N3OS
Molecular Weight317.76 g/mol
Exact Mass317.06
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCOCCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15ClF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyOPINRLXEWATONW-UHFFFAOYSA-N
XLogP3.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-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-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 114276331) is N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)N(CCOCCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OPINRLXEWATONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 317.76 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114276331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).