3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H11FN4S2 — CID 8010811

IUPAC3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCSc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C10H11FN4S2/c11-7-1-3-8(4-2-7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyJAPWLGIWHACINX-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.41
Rot. Bonds5

About 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 8010811) has the molecular formula C10H11FN4S2 and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID8010811
Molecular FormulaC10H11FN4S2
Molecular Weight270.36 g/mol
Exact Mass270.04
IUPAC Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCSc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C10H11FN4S2/c11-7-1-3-8(4-2-7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyJAPWLGIWHACINX-UHFFFAOYSA-N
XLogP2.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 8010811) is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCSc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is JAPWLGIWHACINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S2/c11-7-1-3-8(4-2-7)16-5-6-17-10-13-9(12)14-15-10/h1-4H,5-6H2,(H3,12,13,14,15).
What are the key properties of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 270.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 8010811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).