1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

C13H15Cl2FN4 — CID 43783892

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN4/c1-7(9-4-12(16)11(15)5-10(9)14)18-8(2)13-19-17-6-20(13)3/h4-8,18H,1-3H3
InChIKeyWMCILHWRXHGHRM-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.67
Rot. Bonds4

About 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 43783892) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID43783892
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN4/c1-7(9-4-12(16)11(15)5-10(9)14)18-8(2)13-19-17-6-20(13)3/h4-8,18H,1-3H3
InChIKeyWMCILHWRXHGHRM-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 43783892) is 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is CC(NC(C)c1nncn1C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is WMCILHWRXHGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4/c1-7(9-4-12(16)11(15)5-10(9)14)18-8(2)13-19-17-6-20(13)3/h4-8,18H,1-3H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 317.20 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 43783892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).