6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

C15H8ClF4N5 — CID 87370902

IUPAC6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cc(Cl)nc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H8ClF4N5/c16-11-6-8(5-10(22-11)15(18,19)20)13-12(23-14(21)25-24-13)7-1-3-9(17)4-2-7/h1-6H,(H2,21,23,25)
InChIKeyLGWZYEYBDVFUJX-UHFFFAOYSA-N
MW369.71 g/mol
LogP3.99
Rot. Bonds2

About 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 87370902) has the molecular formula C15H8ClF4N5 and a molecular weight of 369.71 g/mol. Its IUPAC name is 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
PubChem CID87370902
Molecular FormulaC15H8ClF4N5
Molecular Weight369.71 g/mol
Exact Mass369.04
IUPAC Name6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cc(Cl)nc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H8ClF4N5/c16-11-6-8(5-10(22-11)15(18,19)20)13-12(23-14(21)25-24-13)7-1-3-9(17)4-2-7/h1-6H,(H2,21,23,25)
InChIKeyLGWZYEYBDVFUJX-UHFFFAOYSA-N
XLogP3.99
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine (CID 87370902) is 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine is Nc1nnc(-c2cc(Cl)nc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is LGWZYEYBDVFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N5/c16-11-6-8(5-10(22-11)15(18,19)20)13-12(23-14(21)25-24-13)7-1-3-9(17)4-2-7/h1-6H,(H2,21,23,25).
What are the key properties of 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 369.71 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 87370902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).