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

C11H12ClFN4 — CID 107447659

IUPACN-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN4/c1-2-14-6-11-15-7-16-17(11)8-3-4-9(12)10(13)5-8/h3-5,7,14H,2,6H2,1H3
InChIKeyHLBRNHSTUDKZDA-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.17
Rot. Bonds4

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

N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 107447659) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID107447659
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN4/c1-2-14-6-11-15-7-16-17(11)8-3-4-9(12)10(13)5-8/h3-5,7,14H,2,6H2,1H3
InChIKeyHLBRNHSTUDKZDA-UHFFFAOYSA-N
XLogP2.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 107447659) is N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine is CCNCc1ncnn1-c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is HLBRNHSTUDKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-2-14-6-11-15-7-16-17(11)8-3-4-9(12)10(13)5-8/h3-5,7,14H,2,6H2,1H3.
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 254.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 107447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).