1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

C13H15Cl2FN4 — CID 107577513

IUPAC1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C
InChIInChI=1S/C13H15Cl2FN4/c1-4-17-7(2)13-8(3)20(19-18-13)9-5-10(14)12(16)11(15)6-9/h5-7,17H,4H2,1-3H3
InChIKeyFFKIFCJGTYMWGN-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (PubChem CID 107577513) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
PubChem CID107577513
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC Name1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C
InChIInChI=1S/C13H15Cl2FN4/c1-4-17-7(2)13-8(3)20(19-18-13)9-5-10(14)12(16)11(15)6-9/h5-7,17H,4H2,1-3H3
InChIKeyFFKIFCJGTYMWGN-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107615515
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 104725036
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671415
N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671189
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886
1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107577515
N-ethyl-1-[5-methyl-1-(2-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671206
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671319
N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 82802534

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (CID 107577513) is 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is CCNC(C)c1nnn(-c2cc(Cl)c(F)c(Cl)c2)c1C.
What is the InChIKey of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The InChIKey is FFKIFCJGTYMWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4/c1-4-17-7(2)13-8(3)20(19-18-13)9-5-10(14)12(16)11(15)6-9/h5-7,17H,4H2,1-3H3.
What are the key properties of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine has a molecular weight of 317.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 107577513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).