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

C8H5Cl2FN4 — CID 86295421

IUPACN-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1c(Cl)cc(Nc2ncn[nH]2)cc1Cl
InChIInChI=1S/C8H5Cl2FN4/c9-5-1-4(2-6(10)7(5)11)14-8-12-3-13-15-8/h1-3H,(H2,12,13,14,15)
InChIKeyZOZAGENVAYWUQE-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.99
Rot. Bonds2

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

N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 86295421) has the molecular formula C8H5Cl2FN4 and a molecular weight of 247.06 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine
PubChem CID86295421
Molecular FormulaC8H5Cl2FN4
Molecular Weight247.06 g/mol
Exact Mass245.99
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1c(Cl)cc(Nc2ncn[nH]2)cc1Cl
InChIInChI=1S/C8H5Cl2FN4/c9-5-1-4(2-6(10)7(5)11)14-8-12-3-13-15-8/h1-3H,(H2,12,13,14,15)
InChIKeyZOZAGENVAYWUQE-UHFFFAOYSA-N
XLogP2.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine (CID 86295421) is N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine is Fc1c(Cl)cc(Nc2ncn[nH]2)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is ZOZAGENVAYWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FN4/c9-5-1-4(2-6(10)7(5)11)14-8-12-3-13-15-8/h1-3H,(H2,12,13,14,15).
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 247.06 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 86295421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).