3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C15H12ClFN4S — CID 938081

IUPAC3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(21(14)18)22-9-10-1-7-13(17)8-2-10/h1-8H,9,18H2
InChIKeyMNLAUIFEBVVSIX-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 938081) has the molecular formula C15H12ClFN4S and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID938081
Molecular FormulaC15H12ClFN4S
Molecular Weight334.81 g/mol
Exact Mass334.05
IUPAC Name3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(21(14)18)22-9-10-1-7-13(17)8-2-10/h1-8H,9,18H2
InChIKeyMNLAUIFEBVVSIX-UHFFFAOYSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-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 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 938081) is 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is MNLAUIFEBVVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(21(14)18)22-9-10-1-7-13(17)8-2-10/h1-8H,9,18H2.
What are the key properties of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 334.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 938081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).