1-(4-fluorophenyl)-1,2,4-triazol-3-amine

C8H7FN4 — CID 115015065

IUPAC1-(4-fluorophenyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C8H7FN4/c9-6-1-3-7(4-2-6)13-5-11-8(10)12-13/h1-5H,(H2,10,12)
InChIKeyJSSBWUNHGJCOPT-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.99
Rot. Bonds1

About 1-(4-fluorophenyl)-1,2,4-triazol-3-amine

1-(4-fluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 115015065) has the molecular formula C8H7FN4 and a molecular weight of 178.17 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1,2,4-triazol-3-amine
PubChem CID115015065
Molecular FormulaC8H7FN4
Molecular Weight178.17 g/mol
Exact Mass178.07
IUPAC Name1-(4-fluorophenyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C8H7FN4/c9-6-1-3-7(4-2-6)13-5-11-8(10)12-13/h1-5H,(H2,10,12)
InChIKeyJSSBWUNHGJCOPT-UHFFFAOYSA-N
XLogP0.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(4-fluorophenyl)-1,2,4-triazol-3-amine (CID 115015065) is 1-(4-fluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(4-fluorophenyl)-1,2,4-triazol-3-amine is Nc1ncn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is JSSBWUNHGJCOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4/c9-6-1-3-7(4-2-6)13-5-11-8(10)12-13/h1-5H,(H2,10,12).
What are the key properties of 1-(4-fluorophenyl)-1,2,4-triazol-3-amine?
1-(4-fluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 178.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 115015065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).