3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine

C12H15FN4 — CID 117167403

IUPAC3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1ccc(F)cc1
InChIInChI=1S/C12H15FN4/c1-14-8-2-3-12-9-15-16-17(12)11-6-4-10(13)5-7-11/h4-7,9,14H,2-3,8H2,1H3
InChIKeyQNYLNMALWWRSHF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.56
Rot. Bonds5

About 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine

3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine (PubChem CID 117167403) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
PubChem CID117167403
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1ccc(F)cc1
InChIInChI=1S/C12H15FN4/c1-14-8-2-3-12-9-15-16-17(12)11-6-4-10(13)5-7-11/h4-7,9,14H,2-3,8H2,1H3
InChIKeyQNYLNMALWWRSHF-UHFFFAOYSA-N
XLogP1.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167278
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167152
3-[1-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167745
2-[3-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167132
N-(2-methoxyethyl)-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690353
N-methyl-2-[3-(3-methylphenyl)triazol-4-yl]ethanamine
CID 117167256
4-[5-(methylaminomethyl)triazol-1-yl]phenol
CID 117167374
2-[3-(3-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167260
2-[3-(4-bromophenyl)triazol-4-yl]ethanol
CID 117167313
1-[3-(4-fluorophenyl)triazol-4-yl]ethanamine
CID 117167368
2-[3-(4-fluorophenyl)triazol-4-yl]propan-2-ol
CID 117167342
2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
CID 112518516

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine (CID 117167403) is 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine is CNCCCc1cnnn1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is QNYLNMALWWRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-14-8-2-3-12-9-15-16-17(12)11-6-4-10(13)5-7-11/h4-7,9,14H,2-3,8H2,1H3.
What are the key properties of 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 234.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 117167403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).