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

C8H7FN4 — CID 61361215

IUPAC4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(F)c(-c2ncn[nH]2)c1
InChIInChI=1S/C8H7FN4/c9-7-2-1-5(10)3-6(7)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyADMKFTXMJOONOP-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.19
Rot. Bonds1

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

4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 61361215) has the molecular formula C8H7FN4 and a molecular weight of 178.17 g/mol. Its IUPAC name is 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID61361215
Molecular FormulaC8H7FN4
Molecular Weight178.17 g/mol
Exact Mass178.07
IUPAC Name4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(F)c(-c2ncn[nH]2)c1
InChIInChI=1S/C8H7FN4/c9-7-2-1-5(10)3-6(7)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyADMKFTXMJOONOP-UHFFFAOYSA-N
XLogP1.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.19
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 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline (CID 61361215) is 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline is Nc1ccc(F)c(-c2ncn[nH]2)c1.
What is the InChIKey of 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is ADMKFTXMJOONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4/c9-7-2-1-5(10)3-6(7)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13).
What are the key properties of 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline?
4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 178.17 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 61361215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).