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

C8H11F3N4S — CID 60890453

IUPAC4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H11F3N4S/c1-14(4-8(9,10)11)6-12-13-7(16)15(6)5-2-3-5/h5H,2-4H2,1H3,(H,13,16)
InChIKeyOMYCTUZYUOWSIM-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.27
Rot. Bonds3

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

4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 60890453) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID60890453
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H11F3N4S/c1-14(4-8(9,10)11)6-12-13-7(16)15(6)5-2-3-5/h5H,2-4H2,1H3,(H,13,16)
InChIKeyOMYCTUZYUOWSIM-UHFFFAOYSA-N
XLogP2.27
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.27
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-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 60890453) is 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CC(F)(F)F)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OMYCTUZYUOWSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c1-14(4-8(9,10)11)6-12-13-7(16)15(6)5-2-3-5/h5H,2-4H2,1H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 252.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60890453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).