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

C13H17FN4 — CID 61347111

IUPACN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1-n1nc(C)nc1C
InChIInChI=1S/C13H17FN4/c1-4-15-8-11-7-12(14)5-6-13(11)18-10(3)16-9(2)17-18/h5-7,15H,4,8H2,1-3H3
InChIKeyHRDBORYRQIJTKZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.13
Rot. Bonds4

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

N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine (PubChem CID 61347111) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
PubChem CID61347111
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1-n1nc(C)nc1C
InChIInChI=1S/C13H17FN4/c1-4-15-8-11-7-12(14)5-6-13(11)18-10(3)16-9(2)17-18/h5-7,15H,4,8H2,1-3H3
InChIKeyHRDBORYRQIJTKZ-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]ethanamine
CID 62128464
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62294478
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[[2-(3-cyclopropylpyrazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 62487619
N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63071540
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854409
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 61345935
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 62489506
N-[[2-(3,5-diethylpyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 82698530
N-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63072475

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine (CID 61347111) is N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine is CCNCc1cc(F)ccc1-n1nc(C)nc1C.
What is the InChIKey of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine?
The InChIKey is HRDBORYRQIJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-4-15-8-11-7-12(14)5-6-13(11)18-10(3)16-9(2)17-18/h5-7,15H,4,8H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine?
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine has a molecular weight of 248.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 61347111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).