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

C14H11FN4 — CID 46398036

IUPAC3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C14H11FN4/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10/h1-8H,16H2,(H,17,18,19)
InChIKeyCAFVROPNTAXCBO-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.86
Rot. Bonds2

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

3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 46398036) has the molecular formula C14H11FN4 and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID46398036
Molecular FormulaC14H11FN4
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC Name3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C14H11FN4/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10/h1-8H,16H2,(H,17,18,19)
InChIKeyCAFVROPNTAXCBO-UHFFFAOYSA-N
XLogP2.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.86
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 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 46398036) is 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is CAFVROPNTAXCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10/h1-8H,16H2,(H,17,18,19).
What are the key properties of 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 254.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 46398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).