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

C9H14F3N3OS — CID 63828625

IUPAC3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-6(2)7-13-14-8(17)15(7)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,17)
InChIKeyJISIESLQDNIBOM-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.64
Rot. Bonds5

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

3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63828625) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID63828625
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-6(2)7-13-14-8(17)15(7)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,17)
InChIKeyJISIESLQDNIBOM-UHFFFAOYSA-N
XLogP2.64
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.64
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-(2-Methoxyethyl)-5-propyl-4h-1,2,4-triazole-3-thiol
CID 3228303
3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 55259920
3-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
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-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208784

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 63828625) is 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JISIESLQDNIBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(2)7-13-14-8(17)15(7)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,17).
What are the key properties of 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 269.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63828625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).