4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

C10H15F3N4S — CID 60890264

IUPAC4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C10H15F3N4S/c1-16(6-10(11,12)13)8-14-15-9(18)17(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,15,18)
InChIKeyYJKAXSYQZXKRFV-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.05
Rot. Bonds3

About 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 60890264) has the molecular formula C10H15F3N4S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID60890264
Molecular FormulaC10H15F3N4S
Molecular Weight280.32 g/mol
Exact Mass280.10
IUPAC Name4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C10H15F3N4S/c1-16(6-10(11,12)13)8-14-15-9(18)17(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,15,18)
InChIKeyYJKAXSYQZXKRFV-UHFFFAOYSA-N
XLogP3.05
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 60890264) is 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YJKAXSYQZXKRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S/c1-16(6-10(11,12)13)8-14-15-9(18)17(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,15,18).
What are the key properties of 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 280.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60890264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).