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

C12H14ClFN4 — CID 112652052

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFN4/c1-18-8-16-17-11(18)5-6-15-7-9-3-2-4-10(14)12(9)13/h2-4,8,15H,5-7H2,1H3
InChIKeyMYLZGOGJTQJWQG-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.94
Rot. Bonds5

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

N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 112652052) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID112652052
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFN4/c1-18-8-16-17-11(18)5-6-15-7-9-3-2-4-10(14)12(9)13/h2-4,8,15H,5-7H2,1H3
InChIKeyMYLZGOGJTQJWQG-UHFFFAOYSA-N
XLogP1.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
2-(4-methyl-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 63328798
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 112652047
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(2-ethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202283
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652002
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332661
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
2-ethoxy-6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 63329108
4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730834

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 112652052) is N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MYLZGOGJTQJWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-18-8-16-17-11(18)5-6-15-7-9-3-2-4-10(14)12(9)13/h2-4,8,15H,5-7H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 268.72 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 112652052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).