3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline

C11H11FN4 — CID 62696432

IUPAC3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nncn2C2CC2)c1
InChIInChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2
InChIKeyKBFJCYVAOJPZPX-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.00
Rot. Bonds2

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

3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline (PubChem CID 62696432) has the molecular formula C11H11FN4 and a molecular weight of 218.24 g/mol. Its IUPAC name is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
PubChem CID62696432
Molecular FormulaC11H11FN4
Molecular Weight218.24 g/mol
Exact Mass218.10
IUPAC Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nncn2C2CC2)c1
InChIInChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2
InChIKeyKBFJCYVAOJPZPX-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.00
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 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The IUPAC name of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline (CID 62696432) is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The canonical SMILES for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nncn2C2CC2)c1.
What is the InChIKey of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The InChIKey is KBFJCYVAOJPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2.
What are the key properties of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline has a molecular weight of 218.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline is sourced from PubChem (CID 62696432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).