5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

C14H11FN4 — CID 61353780

IUPAC5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1cc(F)ccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H11FN4/c15-10-6-7-11(12(16)8-10)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19)
InChIKeyBULNDNPRDCDMDR-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.86
Rot. Bonds2

About 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (PubChem CID 61353780) has the molecular formula C14H11FN4 and a molecular weight of 254.27 g/mol. Its IUPAC name is 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
PubChem CID61353780
Molecular FormulaC14H11FN4
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC Name5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1cc(F)ccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H11FN4/c15-10-6-7-11(12(16)8-10)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19)
InChIKeyBULNDNPRDCDMDR-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 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (CID 61353780) is 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is Nc1cc(F)ccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is BULNDNPRDCDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4/c15-10-6-7-11(12(16)8-10)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19).
What are the key properties of 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-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 5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 61353780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).