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

C11H10F2N4 — CID 62865548

IUPAC2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H10F2N4/c12-7-3-6(9(14)4-8(7)13)11-15-10(16-17-11)5-1-2-5/h3-5H,1-2,14H2,(H,15,16,17)
InChIKeyYCLBGUKHCALYSJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.21
Rot. Bonds2

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

2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline (PubChem CID 62865548) has the molecular formula C11H10F2N4 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline.

Molecular Properties

Compound Name2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline
PubChem CID62865548
Molecular FormulaC11H10F2N4
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)cc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H10F2N4/c12-7-3-6(9(14)4-8(7)13)11-15-10(16-17-11)5-1-2-5/h3-5H,1-2,14H2,(H,15,16,17)
InChIKeyYCLBGUKHCALYSJ-UHFFFAOYSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.21
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-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline?
The IUPAC name of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline (CID 62865548) is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline.
What is the SMILES notation for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline?
The canonical SMILES for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline is Nc1cc(F)c(F)cc1-c1n[nH]c(C2CC2)n1.
What is the InChIKey of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline?
The InChIKey is YCLBGUKHCALYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4/c12-7-3-6(9(14)4-8(7)13)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-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline?
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline has a molecular weight of 236.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline is sourced from PubChem (CID 62865548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).