1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

C13H14FN5 — CID 62950682

IUPAC1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNCc1cc(F)ccc1-n1cnc(C#N)n1
InChIInChI=1S/C13H14FN5/c1-2-5-16-8-10-6-11(14)3-4-12(10)19-9-17-13(7-15)18-19/h3-4,6,9,16H,2,5,8H2,1H3
InChIKeyVKAHRLRACONWBE-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.78
Rot. Bonds5

About 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950682) has the molecular formula C13H14FN5 and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950682
Molecular FormulaC13H14FN5
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNCc1cc(F)ccc1-n1cnc(C#N)n1
InChIInChI=1S/C13H14FN5/c1-2-5-16-8-10-6-11(14)3-4-12(10)19-9-17-13(7-15)18-19/h3-4,6,9,16H,2,5,8H2,1H3
InChIKeyVKAHRLRACONWBE-UHFFFAOYSA-N
XLogP1.78
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (CID 62950682) is 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is CCCNCc1cc(F)ccc1-n1cnc(C#N)n1.
What is the InChIKey of 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VKAHRLRACONWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5/c1-2-5-16-8-10-6-11(14)3-4-12(10)19-9-17-13(7-15)18-19/h3-4,6,9,16H,2,5,8H2,1H3.
What are the key properties of 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).