3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine

C12H11Cl2FN4 — CID 81035958

IUPAC3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine
SMILESCC(c1ccccc1F)N(C)c1nc(Cl)nnc1Cl
InChIInChI=1S/C12H11Cl2FN4/c1-7(8-5-3-4-6-9(8)15)19(2)11-10(13)17-18-12(14)16-11/h3-7H,1-2H3
InChIKeyFZFKQCHSRIEMEF-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.51
Rot. Bonds3

About 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine

3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine (PubChem CID 81035958) has the molecular formula C12H11Cl2FN4 and a molecular weight of 301.15 g/mol. Its IUPAC name is 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine
PubChem CID81035958
Molecular FormulaC12H11Cl2FN4
Molecular Weight301.15 g/mol
Exact Mass300.03
IUPAC Name3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine
SMILESCC(c1ccccc1F)N(C)c1nc(Cl)nnc1Cl
InChIInChI=1S/C12H11Cl2FN4/c1-7(8-5-3-4-6-9(8)15)19(2)11-10(13)17-18-12(14)16-11/h3-7H,1-2H3
InChIKeyFZFKQCHSRIEMEF-UHFFFAOYSA-N
XLogP3.51
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine (CID 81035958) is 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine is CC(c1ccccc1F)N(C)c1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine?
The InChIKey is FZFKQCHSRIEMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4/c1-7(8-5-3-4-6-9(8)15)19(2)11-10(13)17-18-12(14)16-11/h3-7H,1-2H3.
What are the key properties of 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine?
3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine has a molecular weight of 301.15 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,2,4-triazin-5-amine is sourced from PubChem (CID 81035958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).