N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

C12H15FN4 — CID 79704367

IUPACN-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)c1ncn[nH]1
InChIInChI=1S/C12H15FN4/c1-3-14-11(12-15-7-16-17-12)9-4-8(2)5-10(13)6-9/h4-7,11,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyQBQFKRASNYCHJS-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.95
Rot. Bonds4

About N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (PubChem CID 79704367) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
PubChem CID79704367
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)c1ncn[nH]1
InChIInChI=1S/C12H15FN4/c1-3-14-11(12-15-7-16-17-12)9-4-8(2)5-10(13)6-9/h4-7,11,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyQBQFKRASNYCHJS-UHFFFAOYSA-N
XLogP1.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]hydrazine
CID 105230645
N-[(2,6-dimethyl-4-pyridinyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 107503885
N-[(3-fluoro-5-methylphenyl)-(6-methoxypyrimidin-4-yl)methyl]ethanamine
CID 102951759
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79743205
N-[(3,5-dichlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016496
N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360302
N-[furan-3-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360300
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 65360079
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79704190
N-ethyl-1-(3-fluoro-5-methylphenyl)butan-1-amine
CID 79705267
N-[(3-fluoro-5-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106783572

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (CID 79704367) is N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is CCNC(c1cc(C)cc(F)c1)c1ncn[nH]1.
What is the InChIKey of N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The InChIKey is QBQFKRASNYCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-3-14-11(12-15-7-16-17-12)9-4-8(2)5-10(13)6-9/h4-7,11,14H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine has a molecular weight of 234.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 79704367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).