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

C16H13ClFN3S — CID 3907329

IUPAC3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)cc1
InChIInChI=1S/C16H13ClFN3S/c17-13-5-1-11(2-6-13)9-15-20-16(22-21-15)19-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21)
InChIKeyRZEZTUPIOQIURL-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.53
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 3907329) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID3907329
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)cc1
InChIInChI=1S/C16H13ClFN3S/c17-13-5-1-11(2-6-13)9-15-20-16(22-21-15)19-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21)
InChIKeyRZEZTUPIOQIURL-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.53
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-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 3907329) is 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is Fc1ccc(CNc2nc(Cc3ccc(Cl)cc3)ns2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is RZEZTUPIOQIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c17-13-5-1-11(2-6-13)9-15-20-16(22-21-15)19-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
3-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 333.82 g/mol, XLogP of 4.53, 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-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3907329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).