6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine

C30H22F2N8 — CID 158796576

IUPAC6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C15H11FN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20)
InChIKeyISXWYCRPNNPKLB-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.85
Rot. Bonds4

About 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine

6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 158796576) has the molecular formula C30H22F2N8 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
PubChem CID158796576
Molecular FormulaC30H22F2N8
Molecular Weight532.56 g/mol
Exact Mass532.19
IUPAC Name6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C15H11FN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20)
InChIKeyISXWYCRPNNPKLB-UHFFFAOYSA-N
XLogP5.85
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine (CID 158796576) is 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine is Nc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(F)c2)c(-c2ccccc2)n1.
What is the InChIKey of 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is ISXWYCRPNNPKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11FN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20).
What are the key properties of 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine?
6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 532.56 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 158796576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).