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

C10H10F2N4 — CID 62697395

IUPAC5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline
SMILESCCn1ncnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C10H10F2N4/c1-2-16-10(14-5-15-16)6-3-9(13)8(12)4-7(6)11/h3-5H,2,13H2,1H3
InChIKeyNCNPDEMYBWEHIL-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.83
Rot. Bonds2

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

5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline (PubChem CID 62697395) has the molecular formula C10H10F2N4 and a molecular weight of 224.21 g/mol. Its IUPAC name is 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline.

Molecular Properties

Compound Name5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline
PubChem CID62697395
Molecular FormulaC10H10F2N4
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline
SMILESCCn1ncnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C10H10F2N4/c1-2-16-10(14-5-15-16)6-3-9(13)8(12)4-7(6)11/h3-5H,2,13H2,1H3
InChIKeyNCNPDEMYBWEHIL-UHFFFAOYSA-N
XLogP1.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.83
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 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline?
The IUPAC name of 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline (CID 62697395) is 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline.
What is the SMILES notation for 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline?
The canonical SMILES for 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline is CCn1ncnc1-c1cc(N)c(F)cc1F.
What is the InChIKey of 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline?
The InChIKey is NCNPDEMYBWEHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4/c1-2-16-10(14-5-15-16)6-3-9(13)8(12)4-7(6)11/h3-5H,2,13H2,1H3.
What are the key properties of 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline?
5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline has a molecular weight of 224.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-1,2,4-triazol-3-yl)-2,4-difluoroaniline is sourced from PubChem (CID 62697395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).