4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline

C12H9ClN4O — CID 14086184

IUPAC4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C12H9ClN4O/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17)
InChIKeyACGJIIRRFHEHAB-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.97
Rot. Bonds2

About 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline

4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 14086184) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID14086184
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C12H9ClN4O/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17)
InChIKeyACGJIIRRFHEHAB-UHFFFAOYSA-N
XLogP2.97
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.97
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 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (CID 14086184) is 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(Cl)cc1-c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is ACGJIIRRFHEHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17).
What are the key properties of 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 260.68 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 14086184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).