5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine

C17H16FN5 — CID 42100368

IUPAC5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(-c2cnnc(NCCCc3cccnc3)n2)cc1
InChIInChI=1S/C17H16FN5/c18-15-7-5-14(6-8-15)16-12-21-23-17(22-16)20-10-2-4-13-3-1-9-19-11-13/h1,3,5-9,11-12H,2,4,10H2,(H,20,22,23)
InChIKeyJRNWPNBKBJFJPI-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.12
Rot. Bonds6

About 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine

5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine (PubChem CID 42100368) has the molecular formula C17H16FN5 and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine
PubChem CID42100368
Molecular FormulaC17H16FN5
Molecular Weight309.35 g/mol
Exact Mass309.14
IUPAC Name5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(-c2cnnc(NCCCc3cccnc3)n2)cc1
InChIInChI=1S/C17H16FN5/c18-15-7-5-14(6-8-15)16-12-21-23-17(22-16)20-10-2-4-13-3-1-9-19-11-13/h1,3,5-9,11-12H,2,4,10H2,(H,20,22,23)
InChIKeyJRNWPNBKBJFJPI-UHFFFAOYSA-N
XLogP3.12
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine 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 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine (CID 42100368) is 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine is Fc1ccc(-c2cnnc(NCCCc3cccnc3)n2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine?
The InChIKey is JRNWPNBKBJFJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5/c18-15-7-5-14(6-8-15)16-12-21-23-17(22-16)20-10-2-4-13-3-1-9-19-11-13/h1,3,5-9,11-12H,2,4,10H2,(H,20,22,23).
What are the key properties of 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine?
5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine has a molecular weight of 309.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 42100368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).