5-fluoro-1-hexyltriazole-4-carbonitrile

C9H13FN4 — CID 69384435

IUPAC5-fluoro-1-hexyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1F
InChIInChI=1S/C9H13FN4/c1-2-3-4-5-6-14-9(10)8(7-11)12-13-14/h2-6H2,1H3
InChIKeyXOVQCKDNGLJAOM-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.87
Rot. Bonds5

About 5-fluoro-1-hexyltriazole-4-carbonitrile

5-fluoro-1-hexyltriazole-4-carbonitrile (PubChem CID 69384435) has the molecular formula C9H13FN4 and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-fluoro-1-hexyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-hexyltriazole-4-carbonitrile
PubChem CID69384435
Molecular FormulaC9H13FN4
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name5-fluoro-1-hexyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1F
InChIInChI=1S/C9H13FN4/c1-2-3-4-5-6-14-9(10)8(7-11)12-13-14/h2-6H2,1H3
InChIKeyXOVQCKDNGLJAOM-UHFFFAOYSA-N
XLogP1.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-fluoro-1-hexyltriazole-4-carbonitrile?
The IUPAC name of 5-fluoro-1-hexyltriazole-4-carbonitrile (CID 69384435) is 5-fluoro-1-hexyltriazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-hexyltriazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-hexyltriazole-4-carbonitrile is CCCCCCn1nnc(C#N)c1F.
What is the InChIKey of 5-fluoro-1-hexyltriazole-4-carbonitrile?
The InChIKey is XOVQCKDNGLJAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4/c1-2-3-4-5-6-14-9(10)8(7-11)12-13-14/h2-6H2,1H3.
What are the key properties of 5-fluoro-1-hexyltriazole-4-carbonitrile?
5-fluoro-1-hexyltriazole-4-carbonitrile has a molecular weight of 196.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hexyltriazole-4-carbonitrile is sourced from PubChem (CID 69384435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).