4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

C11H9F13N4S2 — CID 54763564

IUPAC4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H9F13N4S2/c12-6(13,1-2-30-3-4-26-27-5(29)28(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-3,25H2,(H,27,29)
InChIKeyPBJAFZTWWGSCAA-UHFFFAOYSA-N
MW508.33 g/mol
LogP5.02
Rot. Bonds9

About 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 54763564) has the molecular formula C11H9F13N4S2 and a molecular weight of 508.33 g/mol. Its IUPAC name is 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID54763564
Molecular FormulaC11H9F13N4S2
Molecular Weight508.33 g/mol
Exact Mass508.01
IUPAC Name4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H9F13N4S2/c12-6(13,1-2-30-3-4-26-27-5(29)28(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-3,25H2,(H,27,29)
InChIKeyPBJAFZTWWGSCAA-UHFFFAOYSA-N
XLogP5.02
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 54763564) is 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is Nn1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PBJAFZTWWGSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13N4S2/c12-6(13,1-2-30-3-4-26-27-5(29)28(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-3,25H2,(H,27,29).
What are the key properties of 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 508.33 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54763564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).