2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

C12H8F2N4S — CID 55111243

IUPAC2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(-c2n[nH]c(-c3cccs3)n2)c(F)cc1F
InChIInChI=1S/C12H8F2N4S/c13-7-5-8(14)9(15)4-6(7)11-16-12(18-17-11)10-2-1-3-19-10/h1-5H,15H2,(H,16,17,18)
InChIKeyQZCFLTMNLNSOJU-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.06
Rot. Bonds2

About 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 55111243) has the molecular formula C12H8F2N4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID55111243
Molecular FormulaC12H8F2N4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cc(-c2n[nH]c(-c3cccs3)n2)c(F)cc1F
InChIInChI=1S/C12H8F2N4S/c13-7-5-8(14)9(15)4-6(7)11-16-12(18-17-11)10-2-1-3-19-10/h1-5H,15H2,(H,16,17,18)
InChIKeyQZCFLTMNLNSOJU-UHFFFAOYSA-N
XLogP3.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 55111243) is 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is Nc1cc(-c2n[nH]c(-c3cccs3)n2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is QZCFLTMNLNSOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4S/c13-7-5-8(14)9(15)4-6(7)11-16-12(18-17-11)10-2-1-3-19-10/h1-5H,15H2,(H,16,17,18).
What are the key properties of 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 278.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 55111243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).