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

C10H17F2N3OS — CID 103208794

IUPAC4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C10H17F2N3OS/c1-10(2,3)15-8(13-14-9(15)17)4-5-16-6-7(11)12/h7H,4-6H2,1-3H3,(H,14,17)
InChIKeyJRLVWABLWKUYJQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.52
Rot. Bonds5

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

4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208794) has the molecular formula C10H17F2N3OS and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208794
Molecular FormulaC10H17F2N3OS
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Name4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C10H17F2N3OS/c1-10(2,3)15-8(13-14-9(15)17)4-5-16-6-7(11)12/h7H,4-6H2,1-3H3,(H,14,17)
InChIKeyJRLVWABLWKUYJQ-UHFFFAOYSA-N
XLogP2.52
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 103208781
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 103208789
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208791
4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208795
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208796
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208798
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
3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 113788343

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208794) is 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(CCOCC(F)F)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JRLVWABLWKUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3OS/c1-10(2,3)15-8(13-14-9(15)17)4-5-16-6-7(11)12/h7H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 265.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).