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

C15H19FN4 — CID 61361979

IUPAC2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
SMILESCc1nnc(-c2c(N)cccc2F)n1C1CCCCC1
InChIInChI=1S/C15H19FN4/c1-10-18-19-15(14-12(16)8-5-9-13(14)17)20(10)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,17H2,1H3
InChIKeyYLKMHTLPVBTOQB-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.48
Rot. Bonds2

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

2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline (PubChem CID 61361979) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
PubChem CID61361979
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
SMILESCc1nnc(-c2c(N)cccc2F)n1C1CCCCC1
InChIInChI=1S/C15H19FN4/c1-10-18-19-15(14-12(16)8-5-9-13(14)17)20(10)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,17H2,1H3
InChIKeyYLKMHTLPVBTOQB-UHFFFAOYSA-N
XLogP3.48
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.48
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-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The IUPAC name of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline (CID 61361979) is 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The canonical SMILES for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline is Cc1nnc(-c2c(N)cccc2F)n1C1CCCCC1.
What is the InChIKey of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The InChIKey is YLKMHTLPVBTOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4/c1-10-18-19-15(14-12(16)8-5-9-13(14)17)20(10)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,17H2,1H3.
What are the key properties of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline has a molecular weight of 274.34 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline is sourced from PubChem (CID 61361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).