3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C15H12F3N5 — CID 118632480

IUPAC3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H12F3N5/c16-15(17,18)12-8-10(20-14-21-13(19)22-23-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,19,20,21,22,23)
InChIKeyXKFXTEMMAIYRHZ-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.82
Rot. Bonds3

About 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632480) has the molecular formula C15H12F3N5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632480
Molecular FormulaC15H12F3N5
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H12F3N5/c16-15(17,18)12-8-10(20-14-21-13(19)22-23-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,19,20,21,22,23)
InChIKeyXKFXTEMMAIYRHZ-UHFFFAOYSA-N
XLogP3.82
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine 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-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632480) is 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XKFXTEMMAIYRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5/c16-15(17,18)12-8-10(20-14-21-13(19)22-23-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,19,20,21,22,23).
What are the key properties of 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 319.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).