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

C12H14ClFN4 — CID 84589428

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CCNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4/c1-18-12(16-8-17-18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyKQIPKRCSLOSMSO-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.94
Rot. Bonds5

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

N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 84589428) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID84589428
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CCNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4/c1-18-12(16-8-17-18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyKQIPKRCSLOSMSO-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 84589428) is N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1ncnc1CCNCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is KQIPKRCSLOSMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-18-12(16-8-17-18)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-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-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 84589428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).