4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

C9H14F3N3OS — CID 103208795

IUPAC4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3)15-6(13-14-7(15)17)4-16-5-9(10,11)12/h4-5H2,1-3H3,(H,14,17)
InChIKeyQDSYIPBCAYTVAE-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.77
Rot. Bonds3

About 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103208795) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103208795
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3)15-6(13-14-7(15)17)4-16-5-9(10,11)12/h4-5H2,1-3H3,(H,14,17)
InChIKeyQDSYIPBCAYTVAE-UHFFFAOYSA-N
XLogP2.77
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208784
4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208790
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208794
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-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208800
4-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 105904448

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (CID 103208795) is 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(COCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QDSYIPBCAYTVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-8(2,3)15-6(13-14-7(15)17)4-16-5-9(10,11)12/h4-5H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 269.29 g/mol, XLogP of 2.77, 3 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-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).