3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C16H10ClF4N5 — CID 112966677

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3cccc(C(F)(F)F)c3)n2)cc1Cl
InChIInChI=1S/C16H10ClF4N5/c17-12-7-11(4-5-13(12)18)24-15-25-14(8-22-26-15)23-10-3-1-2-9(6-10)16(19,20)21/h1-8H,(H2,23,24,25,26)
InChIKeyNDPGCKZPDJXNRA-UHFFFAOYSA-N
MW383.74 g/mol
LogP5.17
Rot. Bonds4

About 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112966677) has the molecular formula C16H10ClF4N5 and a molecular weight of 383.74 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112966677
Molecular FormulaC16H10ClF4N5
Molecular Weight383.74 g/mol
Exact Mass383.06
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3cccc(C(F)(F)F)c3)n2)cc1Cl
InChIInChI=1S/C16H10ClF4N5/c17-12-7-11(4-5-13(12)18)24-15-25-14(8-22-26-15)23-10-3-1-2-9(6-10)16(19,20)21/h1-8H,(H2,23,24,25,26)
InChIKeyNDPGCKZPDJXNRA-UHFFFAOYSA-N
XLogP5.17
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-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

Related Compounds

5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966338
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112939226
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112966677) is 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(Nc3cccc(C(F)(F)F)c3)n2)cc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NDPGCKZPDJXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N5/c17-12-7-11(4-5-13(12)18)24-15-25-14(8-22-26-15)23-10-3-1-2-9(6-10)16(19,20)21/h1-8H,(H2,23,24,25,26).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 383.74 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).