3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C8H9F6N3OS — CID 103310063

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H9F6N3OS/c1-18-3-2-17-5(15-16-6(17)19)4(7(9,10)11)8(12,13)14/h4H,2-3H2,1H3,(H,16,19)
InChIKeyFSASVXQWDJDZPT-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.80
Rot. Bonds4

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103310063) has the molecular formula C8H9F6N3OS and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103310063
Molecular FormulaC8H9F6N3OS
Molecular Weight309.24 g/mol
Exact Mass309.04
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H9F6N3OS/c1-18-3-2-17-5(15-16-6(17)19)4(7(9,10)11)8(12,13)14/h4H,2-3H2,1H3,(H,16,19)
InChIKeyFSASVXQWDJDZPT-UHFFFAOYSA-N
XLogP2.80
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 103310063) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FSASVXQWDJDZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3OS/c1-18-3-2-17-5(15-16-6(17)19)4(7(9,10)11)8(12,13)14/h4H,2-3H2,1H3,(H,16,19).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 309.24 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103310063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).