4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile

C12H12FN5 — CID 107904778

IUPAC4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CNCCn1ccnn1
InChIInChI=1S/C12H12FN5/c13-12-2-1-10(8-14)11(7-12)9-15-3-5-18-6-4-16-17-18/h1-2,4,6-7,15H,3,5,9H2
InChIKeyAGRSKKFZSJTESW-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.08
Rot. Bonds5

About 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile

4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile (PubChem CID 107904778) has the molecular formula C12H12FN5 and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
PubChem CID107904778
Molecular FormulaC12H12FN5
Molecular Weight245.26 g/mol
Exact Mass245.11
IUPAC Name4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CNCCn1ccnn1
InChIInChI=1S/C12H12FN5/c13-12-2-1-10(8-14)11(7-12)9-15-3-5-18-6-4-16-17-18/h1-2,4,6-7,15H,3,5,9H2
InChIKeyAGRSKKFZSJTESW-UHFFFAOYSA-N
XLogP1.08
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
CID 103760725
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 113375127
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile (CID 107904778) is 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile is N#Cc1ccc(F)cc1CNCCn1ccnn1.
What is the InChIKey of 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile?
The InChIKey is AGRSKKFZSJTESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5/c13-12-2-1-10(8-14)11(7-12)9-15-3-5-18-6-4-16-17-18/h1-2,4,6-7,15H,3,5,9H2.
What are the key properties of 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile?
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107904778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).