2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile

C13H14FN5 — CID 107451547

IUPAC2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
SMILESCCCNCc1cnnn1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FN5/c1-2-5-16-8-12-9-17-18-19(12)11-3-4-13(14)10(6-11)7-15/h3-4,6,9,16H,2,5,8H2,1H3
InChIKeyRNNBIFWKDRWZEL-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.78
Rot. Bonds5

About 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile

2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile (PubChem CID 107451547) has the molecular formula C13H14FN5 and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
PubChem CID107451547
Molecular FormulaC13H14FN5
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
SMILESCCCNCc1cnnn1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FN5/c1-2-5-16-8-12-9-17-18-19(12)11-3-4-13(14)10(6-11)7-15/h3-4,6,9,16H,2,5,8H2,1H3
InChIKeyRNNBIFWKDRWZEL-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 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile (CID 107451547) is 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile is CCCNCc1cnnn1-c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The InChIKey is RNNBIFWKDRWZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5/c1-2-5-16-8-12-9-17-18-19(12)11-3-4-13(14)10(6-11)7-15/h3-4,6,9,16H,2,5,8H2,1H3.
What are the key properties of 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile 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 2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 107451547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).