3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C8H5Cl2FN4S — CID 83081917

IUPAC3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H5Cl2FN4S/c9-4-1-3(11)2-5(10)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16)
InChIKeyHEHNQDKOTMOSFG-UHFFFAOYSA-N
MW279.13 g/mol
LogP2.96
Rot. Bonds1

About 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83081917) has the molecular formula C8H5Cl2FN4S and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID83081917
Molecular FormulaC8H5Cl2FN4S
Molecular Weight279.13 g/mol
Exact Mass277.96
IUPAC Name3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H5Cl2FN4S/c9-4-1-3(11)2-5(10)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16)
InChIKeyHEHNQDKOTMOSFG-UHFFFAOYSA-N
XLogP2.96
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 83081917) is 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HEHNQDKOTMOSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FN4S/c9-4-1-3(11)2-5(10)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16).
What are the key properties of 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.13 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83081917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).