N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine

C13H16FN5 — CID 71383128

IUPACN-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine
SMILESFc1ccc(CCNCCNc2nccnn2)cc1
InChIInChI=1S/C13H16FN5/c14-12-3-1-11(2-4-12)5-6-15-7-8-16-13-17-9-10-18-19-13/h1-4,9-10,15H,5-8H2,(H,16,17,19)
InChIKeyJNJDYNMXLIVILY-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.25
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine

N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine (PubChem CID 71383128) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine
PubChem CID71383128
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine
SMILESFc1ccc(CCNCCNc2nccnn2)cc1
InChIInChI=1S/C13H16FN5/c14-12-3-1-11(2-4-12)5-6-15-7-8-16-13-17-9-10-18-19-13/h1-4,9-10,15H,5-8H2,(H,16,17,19)
InChIKeyJNJDYNMXLIVILY-UHFFFAOYSA-N
XLogP1.25
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine (CID 71383128) is N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine is Fc1ccc(CCNCCNc2nccnn2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine?
The InChIKey is JNJDYNMXLIVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c14-12-3-1-11(2-4-12)5-6-15-7-8-16-13-17-9-10-18-19-13/h1-4,9-10,15H,5-8H2,(H,16,17,19).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine?
N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine has a molecular weight of 261.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N'-(1,2,4-triazin-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 71383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).