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

C8H13F3N4S — CID 60890262

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H13F3N4S/c1-3-4-15-6(12-13-7(15)16)14(2)5-8(9,10)11/h3-5H2,1-2H3,(H,13,16)
InChIKeySTQNHOOMMGKBFO-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.35
Rot. Bonds4

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

3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 60890262) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID60890262
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H13F3N4S/c1-3-4-15-6(12-13-7(15)16)14(2)5-8(9,10)11/h3-5H2,1-2H3,(H,13,16)
InChIKeySTQNHOOMMGKBFO-UHFFFAOYSA-N
XLogP2.35
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.35
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-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 60890262) is 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(C)CC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is STQNHOOMMGKBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-3-4-15-6(12-13-7(15)16)14(2)5-8(9,10)11/h3-5H2,1-2H3,(H,13,16).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60890262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).