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

C11H13FN4 — CID 62722488

IUPAC2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
SMILESCCc1nc(-c2c(N)cccc2F)n(C)n1
InChIInChI=1S/C11H13FN4/c1-3-9-14-11(16(2)15-9)10-7(12)5-4-6-8(10)13/h4-6H,3,13H2,1-2H3
InChIKeyGEEUDDIIBSYEHL-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.77
Rot. Bonds2

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

2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline (PubChem CID 62722488) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
PubChem CID62722488
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
SMILESCCc1nc(-c2c(N)cccc2F)n(C)n1
InChIInChI=1S/C11H13FN4/c1-3-9-14-11(16(2)15-9)10-7(12)5-4-6-8(10)13/h4-6H,3,13H2,1-2H3
InChIKeyGEEUDDIIBSYEHL-UHFFFAOYSA-N
XLogP1.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.77
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-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The IUPAC name of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline (CID 62722488) is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The canonical SMILES for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline is CCc1nc(-c2c(N)cccc2F)n(C)n1.
What is the InChIKey of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
The InChIKey is GEEUDDIIBSYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c1-3-9-14-11(16(2)15-9)10-7(12)5-4-6-8(10)13/h4-6H,3,13H2,1-2H3.
What are the key properties of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline?
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline has a molecular weight of 220.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline is sourced from PubChem (CID 62722488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).