1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C13H17FN4 — CID 114167905

IUPAC1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ncn[nH]1)c1ccccc1F
InChIInChI=1S/C13H17FN4/c1-3-12(10-6-4-5-7-11(10)14)17-9(2)13-15-8-16-18-13/h4-9,12,17H,3H2,1-2H3,(H,15,16,18)
InChIKeyPITIEISFUYDMKX-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.75
Rot. Bonds5

About 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 114167905) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID114167905
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ncn[nH]1)c1ccccc1F
InChIInChI=1S/C13H17FN4/c1-3-12(10-6-4-5-7-11(10)14)17-9(2)13-15-8-16-18-13/h4-9,12,17H,3H2,1-2H3,(H,15,16,18)
InChIKeyPITIEISFUYDMKX-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]propan-1-amine
CID 103949479
N-[1-(2-fluorophenyl)propyl]pentan-3-amine
CID 112631369
N-[1-(4-chlorophenyl)ethyl]-1-(2-fluorophenyl)propan-1-amine
CID 115994193
1-(2-fluorophenyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]propan-1-amine
CID 106387884
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81380238
1-(2-fluorophenyl)-N-[1-(5-methylfuran-2-yl)ethyl]propan-1-amine
CID 112631399
1-(4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pentan-1-amine
CID 106281715
1-(2-fluorophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 112676995
N-fluoro-1-(2-fluorophenyl)propan-1-amine
CID 175319126
1-(4-bromophenyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 81380496
N-(1-ethoxypropan-2-yl)-1-(2-fluorophenyl)propan-1-amine
CID 112633052
N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360302

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 114167905) is 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CCC(NC(C)c1ncn[nH]1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is PITIEISFUYDMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-12(10-6-4-5-7-11(10)14)17-9(2)13-15-8-16-18-13/h4-9,12,17H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 248.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114167905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).