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

C9H15F3N4S — CID 55008735

IUPAC4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC(F)(F)F)c1n[nH]c(=S)n1CC
InChIInChI=1S/C9H15F3N4S/c1-3-5-15(6-9(10,11)12)7-13-14-8(17)16(7)4-2/h3-6H2,1-2H3,(H,14,17)
InChIKeyXYRDLDBJCKDQCE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.74
Rot. Bonds5

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

4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 55008735) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID55008735
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC(F)(F)F)c1n[nH]c(=S)n1CC
InChIInChI=1S/C9H15F3N4S/c1-3-5-15(6-9(10,11)12)7-13-14-8(17)16(7)4-2/h3-6H2,1-2H3,(H,14,17)
InChIKeyXYRDLDBJCKDQCE-UHFFFAOYSA-N
XLogP2.74
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.74
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-(dipropylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424322
4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418643
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
CID 81061862
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483402
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43645509
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
2-[(1-ethylimidazol-2-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484406

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 55008735) is 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CCCN(CC(F)(F)F)c1n[nH]c(=S)n1CC.
What is the InChIKey of 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XYRDLDBJCKDQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-5-15(6-9(10,11)12)7-13-14-8(17)16(7)4-2/h3-6H2,1-2H3,(H,14,17).
What are the key properties of 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55008735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).