4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C12H9FN4S — CID 114088267

IUPAC4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(F)c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H9FN4S/c13-10-6-5-9(7-3-1-2-4-8(7)10)11-15-16-12(18)17(11)14/h1-6H,14H2,(H,16,18)
InChIKeyBOMYQGBLBXIZIU-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.61
Rot. Bonds1

About 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 114088267) has the molecular formula C12H9FN4S and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID114088267
Molecular FormulaC12H9FN4S
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(F)c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H9FN4S/c13-10-6-5-9(7-3-1-2-4-8(7)10)11-15-16-12(18)17(11)14/h1-6H,14H2,(H,16,18)
InChIKeyBOMYQGBLBXIZIU-UHFFFAOYSA-N
XLogP2.61
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.61
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 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 114088267) is 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccc(F)c3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BOMYQGBLBXIZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4S/c13-10-6-5-9(7-3-1-2-4-8(7)10)11-15-16-12(18)17(11)14/h1-6H,14H2,(H,16,18).
What are the key properties of 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 260.30 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114088267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).