5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine

C8H8FN5 — CID 61319952

IUPAC5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C8H8FN5/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14)
InChIKeyVRWAFQOVVGTOHR-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.78
Rot. Bonds1

About 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine

5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 61319952) has the molecular formula C8H8FN5 and a molecular weight of 193.19 g/mol. Its IUPAC name is 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID61319952
Molecular FormulaC8H8FN5
Molecular Weight193.19 g/mol
Exact Mass193.08
IUPAC Name5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C8H8FN5/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14)
InChIKeyVRWAFQOVVGTOHR-UHFFFAOYSA-N
XLogP0.78
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine (CID 61319952) is 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc(F)c(N)c2)n1.
What is the InChIKey of 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is VRWAFQOVVGTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN5/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14).
What are the key properties of 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine?
5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 193.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 61319952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).