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

C12H14ClFN4 — CID 112654516

IUPACN-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncn(Cc2cccc(F)c2Cl)n1
InChIInChI=1S/C12H14ClFN4/c1-2-15-6-11-16-8-18(17-11)7-9-4-3-5-10(14)12(9)13/h3-5,8,15H,2,6-7H2,1H3
InChIKeyAIGNFUXKBUUVNH-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.23
Rot. Bonds5

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

N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 112654516) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID112654516
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCNCc1ncn(Cc2cccc(F)c2Cl)n1
InChIInChI=1S/C12H14ClFN4/c1-2-15-6-11-16-8-18(17-11)7-9-4-3-5-10(14)12(9)13/h3-5,8,15H,2,6-7H2,1H3
InChIKeyAIGNFUXKBUUVNH-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 114859930
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 114859941
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 114934386
N-[[1-[(2,3-difluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223730
N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 112652047
1-[(2-chloro-3-fluorophenyl)methylamino]-2-methylpropan-2-ol
CID 112652111
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103897855
N-[[1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 107054715
1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 112654315

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine (CID 112654516) is N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine is CCNCc1ncn(Cc2cccc(F)c2Cl)n1.
What is the InChIKey of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is AIGNFUXKBUUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-15-6-11-16-8-18(17-11)7-9-4-3-5-10(14)12(9)13/h3-5,8,15H,2,6-7H2,1H3.
What are the key properties of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine?
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 112654516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).