1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine

C13H15ClF2N4 — CID 105001989

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
SMILESCCn1ncnc1CC(NC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15ClF2N4/c1-3-20-13(18-7-19-20)6-12(17-2)8-4-11(16)9(14)5-10(8)15/h4-5,7,12,17H,3,6H2,1-2H3
InChIKeyLSLVBWHNCULCJD-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.73
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine

1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine (PubChem CID 105001989) has the molecular formula C13H15ClF2N4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
PubChem CID105001989
Molecular FormulaC13H15ClF2N4
Molecular Weight300.74 g/mol
Exact Mass300.10
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
SMILESCCn1ncnc1CC(NC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15ClF2N4/c1-3-20-13(18-7-19-20)6-12(17-2)8-4-11(16)9(14)5-10(8)15/h4-5,7,12,17H,3,6H2,1-2H3
InChIKeyLSLVBWHNCULCJD-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.73
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-(2,4-dichlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002097
1-(2-chloro-3-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001821
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002257
[1-(4-chloro-2-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105217914
1-(2-ethoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 115533904
[1-(2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105219430
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114906400
1-(2,5-dichlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999862
1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034948
1-(2-chloro-6-fluorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001881
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
1-(4-chloro-2,5-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 82772326

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine (CID 105001989) is 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine is CCn1ncnc1CC(NC)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
The InChIKey is LSLVBWHNCULCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N4/c1-3-20-13(18-7-19-20)6-12(17-2)8-4-11(16)9(14)5-10(8)15/h4-5,7,12,17H,3,6H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine?
1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine has a molecular weight of 300.74 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 105001989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).