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

C15H10F5N5 — CID 118632505

IUPAC3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3cccc(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-8-3-1-2-7(4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyWCACQRZFOPLTPK-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.09
Rot. Bonds3

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

3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632505) has the molecular formula C15H10F5N5 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632505
Molecular FormulaC15H10F5N5
Molecular Weight355.27 g/mol
Exact Mass355.09
IUPAC Name3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3cccc(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-8-3-1-2-7(4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyWCACQRZFOPLTPK-UHFFFAOYSA-N
XLogP4.09
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(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-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632505) is 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(-c3cccc(F)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is WCACQRZFOPLTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5/c16-8-3-1-2-7(4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 355.27 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).