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

C9H15F3N4S — CID 55008930

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H15F3N4S/c1-3-5-16-7(13-14-8(16)17)15(4-2)6-9(10,11)12/h3-6H2,1-2H3,(H,14,17)
InChIKeyCHLALXLJZUHKKV-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.74
Rot. Bonds5

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

3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 55008930) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID55008930
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H15F3N4S/c1-3-5-16-7(13-14-8(16)17)15(4-2)6-9(10,11)12/h3-6H2,1-2H3,(H,14,17)
InChIKeyCHLALXLJZUHKKV-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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 55008930) is 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(CC)CC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CHLALXLJZUHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-5-16-7(13-14-8(16)17)15(4-2)6-9(10,11)12/h3-6H2,1-2H3,(H,14,17).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-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 3-[ethyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55008930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).