2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline

C14H17FN4 — CID 62709909

IUPAC2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nncn1C1CCCCC1
InChIInChI=1S/C14H17FN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h6-9,11H,1-5,16H2
InChIKeyIPYGTKGEYMUZQI-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.17
Rot. Bonds2

About 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline

2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline (PubChem CID 62709909) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline
PubChem CID62709909
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nncn1C1CCCCC1
InChIInChI=1S/C14H17FN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h6-9,11H,1-5,16H2
InChIKeyIPYGTKGEYMUZQI-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The IUPAC name of 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline (CID 62709909) is 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The canonical SMILES for 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline is Nc1cc(F)ccc1-c1nncn1C1CCCCC1.
What is the InChIKey of 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The InChIKey is IPYGTKGEYMUZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c15-10-6-7-12(13(16)8-10)14-18-17-9-19(14)11-4-2-1-3-5-11/h6-9,11H,1-5,16H2.
What are the key properties of 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline has a molecular weight of 260.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline is sourced from PubChem (CID 62709909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).