1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine

C13H15F3N4 — CID 107431682

IUPAC1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(F)cc(F)c1F
InChIInChI=1S/C13H15F3N4/c1-3-9(17)13-10(4-2)20(19-18-13)11-6-7(14)5-8(15)12(11)16/h5-6,9H,3-4,17H2,1-2H3
InChIKeyIIIDKNJRBLFEJP-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.66
Rot. Bonds4

About 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine

1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine (PubChem CID 107431682) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine
PubChem CID107431682
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(F)cc(F)c1F
InChIInChI=1S/C13H15F3N4/c1-3-9(17)13-10(4-2)20(19-18-13)11-6-7(14)5-8(15)12(11)16/h5-6,9H,3-4,17H2,1-2H3
InChIKeyIIIDKNJRBLFEJP-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.66
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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Related Compounds

1-[1-(4-bromo-5-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431765
1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107593569
1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107577515
5-propyl-1-(2,3,5-trifluorophenyl)triazol-4-amine
CID 79508736
1-[5-ethyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 107431443
1-[1-(4-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431508
1-(5-ethyl-1-naphthalen-1-yltriazol-4-yl)propan-1-amine
CID 107431509
1-(5-ethyl-1-phenyltriazol-4-yl)propan-1-amine
CID 107431554
1-[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]propan-1-amine
CID 107431517
1-[5-ethyl-1-(5-fluoro-2-methylphenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 107431522
1-[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431480
1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431741

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine (CID 107431682) is 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine is CCc1c(C(N)CC)nnn1-c1cc(F)cc(F)c1F.
What is the InChIKey of 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is IIIDKNJRBLFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-3-9(17)13-10(4-2)20(19-18-13)11-6-7(14)5-8(15)12(11)16/h5-6,9H,3-4,17H2,1-2H3.
What are the key properties of 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine?
1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 284.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 107431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).