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

C8H13F2N3OS — CID 165465980

IUPAC3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(F)(F)c1n[nH]c(=S)n1CCOC
InChIInChI=1S/C8H13F2N3OS/c1-3-8(9,10)6-11-12-7(15)13(6)4-5-14-2/h3-5H2,1-2H3,(H,12,15)
InChIKeyXKJBGJXZMGHFBW-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.09
Rot. Bonds5

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

3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165465980) has the molecular formula C8H13F2N3OS and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165465980
Molecular FormulaC8H13F2N3OS
Molecular Weight237.27 g/mol
Exact Mass237.07
IUPAC Name3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(F)(F)c1n[nH]c(=S)n1CCOC
InChIInChI=1S/C8H13F2N3OS/c1-3-8(9,10)6-11-12-7(15)13(6)4-5-14-2/h3-5H2,1-2H3,(H,12,15)
InChIKeyXKJBGJXZMGHFBW-UHFFFAOYSA-N
XLogP2.09
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1-difluoropropyl)-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

3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 115391071
3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 103164453
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300452
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165463704
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391298

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 165465980) is 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is CCC(F)(F)c1n[nH]c(=S)n1CCOC.
What is the InChIKey of 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XKJBGJXZMGHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3OS/c1-3-8(9,10)6-11-12-7(15)13(6)4-5-14-2/h3-5H2,1-2H3,(H,12,15).
What are the key properties of 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165465980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).