2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline

C11H10ClFN4 — CID 176959390

IUPAC2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1cc(-c2n[nH]c(C3CC3)n2)c(F)cc1Cl
InChIInChI=1S/C11H10ClFN4/c12-7-4-8(13)6(3-9(7)14)11-15-10(16-17-11)5-1-2-5/h3-5H,1-2,14H2,(H,15,16,17)
InChIKeyXOYLCUPHKAKMGT-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.72
Rot. Bonds2

About 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline

2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline (PubChem CID 176959390) has the molecular formula C11H10ClFN4 and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline
PubChem CID176959390
Molecular FormulaC11H10ClFN4
Molecular Weight252.68 g/mol
Exact Mass252.06
IUPAC Name2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1cc(-c2n[nH]c(C3CC3)n2)c(F)cc1Cl
InChIInChI=1S/C11H10ClFN4/c12-7-4-8(13)6(3-9(7)14)11-15-10(16-17-11)5-1-2-5/h3-5H,1-2,14H2,(H,15,16,17)
InChIKeyXOYLCUPHKAKMGT-UHFFFAOYSA-N
XLogP2.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline?
The IUPAC name of 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline (CID 176959390) is 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline.
What is the SMILES notation for 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline?
The canonical SMILES for 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline is Nc1cc(-c2n[nH]c(C3CC3)n2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline?
The InChIKey is XOYLCUPHKAKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4/c12-7-4-8(13)6(3-9(7)14)11-15-10(16-17-11)5-1-2-5/h3-5H,1-2,14H2,(H,15,16,17).
What are the key properties of 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline?
2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline has a molecular weight of 252.68 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4-fluoroaniline is sourced from PubChem (CID 176959390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).