3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine

C11H10ClFN4 — CID 55053309

IUPAC3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine
SMILESFc1cccc(CCNc2cnnc(Cl)n2)c1
InChIInChI=1S/C11H10ClFN4/c12-11-16-10(7-15-17-11)14-5-4-8-2-1-3-9(13)6-8/h1-3,6-7H,4-5H2,(H,14,16,17)
InChIKeyHEVZQPACKZEJMR-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.32
Rot. Bonds4

About 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine

3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine (PubChem CID 55053309) has the molecular formula C11H10ClFN4 and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine
PubChem CID55053309
Molecular FormulaC11H10ClFN4
Molecular Weight252.68 g/mol
Exact Mass252.06
IUPAC Name3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine
SMILESFc1cccc(CCNc2cnnc(Cl)n2)c1
InChIInChI=1S/C11H10ClFN4/c12-11-16-10(7-15-17-11)14-5-4-8-2-1-3-9(13)6-8/h1-3,6-7H,4-5H2,(H,14,16,17)
InChIKeyHEVZQPACKZEJMR-UHFFFAOYSA-N
XLogP2.32
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine (CID 55053309) is 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine is Fc1cccc(CCNc2cnnc(Cl)n2)c1.
What is the InChIKey of 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine?
The InChIKey is HEVZQPACKZEJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4/c12-11-16-10(7-15-17-11)14-5-4-8-2-1-3-9(13)6-8/h1-3,6-7H,4-5H2,(H,14,16,17).
What are the key properties of 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine?
3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine has a molecular weight of 252.68 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-fluorophenyl)ethyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 55053309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).