4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

C6H10F2N4OS — CID 103208679

IUPAC4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C6H10F2N4OS/c7-4(8)3-13-2-1-5-10-11-6(14)12(5)9/h4H,1-3,9H2,(H,11,14)
InChIKeyZYLQKVOKINPMHL-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.48
Rot. Bonds5

About 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208679) has the molecular formula C6H10F2N4OS and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208679
Molecular FormulaC6H10F2N4OS
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Name4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C6H10F2N4OS/c7-4(8)3-13-2-1-5-10-11-6(14)12(5)9/h4H,1-3,9H2,(H,11,14)
InChIKeyZYLQKVOKINPMHL-UHFFFAOYSA-N
XLogP0.48
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208680
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 103208799
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208801
4-amino-5-(2-ethoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 12431196
4-amino-5-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 40729829
4-amino-3-(2-propoxyethyl)-1H-1,2,4-triazole-5-thione
CID 62717004

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208679) is 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCOCC(F)F)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZYLQKVOKINPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4OS/c7-4(8)3-13-2-1-5-10-11-6(14)12(5)9/h4H,1-3,9H2,(H,11,14).
What are the key properties of 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 224.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).