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

C23H14F8N4 — CID 44525844

IUPACN-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESFc1ccc(CNc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H14F8N4/c24-16-7-4-13(5-8-16)12-32-21-33-20(14-6-9-19(25)18(10-14)23(29,30)31)35(34-21)17-3-1-2-15(11-17)22(26,27)28/h1-11H,12H2,(H,32,34)
InChIKeyNMFTYLYDIGAVSJ-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.86
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 44525844) has the molecular formula C23H14F8N4 and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID44525844
Molecular FormulaC23H14F8N4
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESFc1ccc(CNc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H14F8N4/c24-16-7-4-13(5-8-16)12-32-21-33-20(14-6-9-19(25)18(10-14)23(29,30)31)35(34-21)17-3-1-2-15(11-17)22(26,27)28/h1-11H,12H2,(H,32,34)
InChIKeyNMFTYLYDIGAVSJ-UHFFFAOYSA-N
XLogP6.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 44525844) is N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Fc1ccc(CNc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is NMFTYLYDIGAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F8N4/c24-16-7-4-13(5-8-16)12-32-21-33-20(14-6-9-19(25)18(10-14)23(29,30)31)35(34-21)17-3-1-2-15(11-17)22(26,27)28/h1-11H,12H2,(H,32,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 498.38 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 44525844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).