4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione

C5H4F5N3S — CID 86181492

IUPAC4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C5H4F5N3S/c1-13-2(11-12-3(13)14)4(6,7)5(8,9)10/h1H3,(H,12,14)
InChIKeyALALEWMXFUIZCR-UHFFFAOYSA-N
MW233.17 g/mol
LogP2.13
Rot. Bonds1

About 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 86181492) has the molecular formula C5H4F5N3S and a molecular weight of 233.17 g/mol. Its IUPAC name is 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID86181492
Molecular FormulaC5H4F5N3S
Molecular Weight233.17 g/mol
Exact Mass233.00
IUPAC Name4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C5H4F5N3S/c1-13-2(11-12-3(13)14)4(6,7)5(8,9)10/h1H3,(H,12,14)
InChIKeyALALEWMXFUIZCR-UHFFFAOYSA-N
XLogP2.13
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione (CID 86181492) is 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione is Cn1c(C(F)(F)C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ALALEWMXFUIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5N3S/c1-13-2(11-12-3(13)14)4(6,7)5(8,9)10/h1H3,(H,12,14).
What are the key properties of 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 233.17 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 86181492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).