4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

C9H14F3N3OS — CID 103208783

IUPAC4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H14F3N3OS/c1-2-4-15-7(13-14-8(15)17)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H,14,17)
InChIKeyRSGGFRZQXTZZOD-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.47
Rot. Bonds6

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

4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208783) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208783
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H14F3N3OS/c1-2-4-15-7(13-14-8(15)17)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H,14,17)
InChIKeyRSGGFRZQXTZZOD-UHFFFAOYSA-N
XLogP2.47
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.47
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

4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165463704
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165465980

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208783) is 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is CCCn1c(CCOCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RSGGFRZQXTZZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-2-4-15-7(13-14-8(15)17)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H,14,17).
What are the key properties of 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 269.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).