5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile

C14H15FN4 — CID 82205685

IUPAC5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1-c1cccc(F)c1
InChIInChI=1S/C14H15FN4/c1-2-3-4-8-19-14(13(10-16)17-18-19)11-6-5-7-12(15)9-11/h5-7,9H,2-4,8H2,1H3
InChIKeyRBQXOFIIHNUSOW-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.15
Rot. Bonds5

About 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile

5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile (PubChem CID 82205685) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
PubChem CID82205685
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1-c1cccc(F)c1
InChIInChI=1S/C14H15FN4/c1-2-3-4-8-19-14(13(10-16)17-18-19)11-6-5-7-12(15)9-11/h5-7,9H,2-4,8H2,1H3
InChIKeyRBQXOFIIHNUSOW-UHFFFAOYSA-N
XLogP3.15
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.15
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-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile?
The IUPAC name of 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile (CID 82205685) is 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile?
The canonical SMILES for 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile is CCCCCn1nnc(C#N)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile?
The InChIKey is RBQXOFIIHNUSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-2-3-4-8-19-14(13(10-16)17-18-19)11-6-5-7-12(15)9-11/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile?
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile is sourced from PubChem (CID 82205685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).