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

C17H13ClF3N3S — CID 3294458

IUPAC3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1cccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)c1
InChIInChI=1S/C17H13ClF3N3S/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)
InChIKeyUULLQQGXCJFZFV-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.41
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 3294458) has the molecular formula C17H13ClF3N3S and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID3294458
Molecular FormulaC17H13ClF3N3S
Molecular Weight383.83 g/mol
Exact Mass383.05
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1cccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)c1
InChIInChI=1S/C17H13ClF3N3S/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)
InChIKeyUULLQQGXCJFZFV-UHFFFAOYSA-N
XLogP5.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 3294458) is 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is FC(F)(F)c1cccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is UULLQQGXCJFZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3S/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-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 383.83 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3294458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).