3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

C17H13F4N3S — CID 4558899

IUPAC3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H13F4N3S/c18-14-6-4-11(5-7-14)9-15-23-16(25-24-15)22-10-12-2-1-3-13(8-12)17(19,20)21/h1-8H,9-10H2,(H,22,23,24)
InChIKeyRXIIDRXFGGVXFW-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.90
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 4558899) has the molecular formula C17H13F4N3S and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID4558899
Molecular FormulaC17H13F4N3S
Molecular Weight367.37 g/mol
Exact Mass367.08
IUPAC Name3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H13F4N3S/c18-14-6-4-11(5-7-14)9-15-23-16(25-24-15)22-10-12-2-1-3-13(8-12)17(19,20)21/h1-8H,9-10H2,(H,22,23,24)
InChIKeyRXIIDRXFGGVXFW-UHFFFAOYSA-N
XLogP4.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 4558899) is 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is Fc1ccc(Cc2nsc(NCc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is RXIIDRXFGGVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3S/c18-14-6-4-11(5-7-14)9-15-23-16(25-24-15)22-10-12-2-1-3-13(8-12)17(19,20)21/h1-8H,9-10H2,(H,22,23,24).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 367.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 4558899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).