N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C16H14BrFN4S — CID 979447

IUPACN-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1ccc(Br)cc1
InChIInChI=1S/C16H14BrFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2
InChIKeyXJAZEUSVKDVZKC-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.22
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 979447) has the molecular formula C16H14BrFN4S and a molecular weight of 393.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID979447
Molecular FormulaC16H14BrFN4S
Molecular Weight393.29 g/mol
Exact Mass392.01
IUPAC NameN-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1ccc(Br)cc1
InChIInChI=1S/C16H14BrFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2
InChIKeyXJAZEUSVKDVZKC-UHFFFAOYSA-N
XLogP4.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-bromophenyl)methyl]-3-[(2-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 N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 979447) is N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Fc1ccccc1CSc1nncn1NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is XJAZEUSVKDVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2.
What are the key properties of N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 393.29 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 979447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).