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

C8H7FN4 — CID 63188192

IUPAC2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(-c2ncn[nH]2)cc1F
InChIInChI=1S/C8H7FN4/c9-6-3-5(1-2-7(6)10)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyXKPLXWZQTIEWOE-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.19
Rot. Bonds1

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

2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 63188192) has the molecular formula C8H7FN4 and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID63188192
Molecular FormulaC8H7FN4
Molecular Weight178.17 g/mol
Exact Mass178.07
IUPAC Name2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(-c2ncn[nH]2)cc1F
InChIInChI=1S/C8H7FN4/c9-6-3-5(1-2-7(6)10)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyXKPLXWZQTIEWOE-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 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline (CID 63188192) is 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline is Nc1ccc(-c2ncn[nH]2)cc1F.
What is the InChIKey of 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is XKPLXWZQTIEWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4/c9-6-3-5(1-2-7(6)10)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13).
What are the key properties of 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline?
2-fluoro-4-(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 2-fluoro-4-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 63188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).