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

C8H13F2N3S — CID 165462884

IUPAC3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(F)(F)CC)n[nH]c1=S
InChIInChI=1S/C8H13F2N3S/c1-3-5-13-6(8(9,10)4-2)11-12-7(13)14/h3-5H2,1-2H3,(H,12,14)
InChIKeyYBJYNIMEYVKJET-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.85
Rot. Bonds4

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

3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 165462884) has the molecular formula C8H13F2N3S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID165462884
Molecular FormulaC8H13F2N3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Name3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(F)(F)CC)n[nH]c1=S
InChIInChI=1S/C8H13F2N3S/c1-3-5-13-6(8(9,10)4-2)11-12-7(13)14/h3-5H2,1-2H3,(H,12,14)
InChIKeyYBJYNIMEYVKJET-UHFFFAOYSA-N
XLogP2.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165465980
3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389787
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 86181492

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 165462884) is 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C(F)(F)CC)n[nH]c1=S.
What is the InChIKey of 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YBJYNIMEYVKJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3S/c1-3-5-13-6(8(9,10)4-2)11-12-7(13)14/h3-5H2,1-2H3,(H,12,14).
What are the key properties of 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165462884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).