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

C7H8F5N3OS — CID 113300438

IUPAC4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H8F5N3OS/c1-16-3-2-15-4(13-14-5(15)17)6(8,9)7(10,11)12/h2-3H2,1H3,(H,14,17)
InChIKeyQFLYDPKVWQSSAR-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.24
Rot. Bonds4

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

4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300438) has the molecular formula C7H8F5N3OS and a molecular weight of 277.22 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300438
Molecular FormulaC7H8F5N3OS
Molecular Weight277.22 g/mol
Exact Mass277.03
IUPAC Name4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)(F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H8F5N3OS/c1-16-3-2-15-4(13-14-5(15)17)6(8,9)7(10,11)12/h2-3H2,1H3,(H,14,17)
InChIKeyQFLYDPKVWQSSAR-UHFFFAOYSA-N
XLogP2.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione (CID 113300438) is 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C(F)(F)C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QFLYDPKVWQSSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3OS/c1-16-3-2-15-4(13-14-5(15)17)6(8,9)7(10,11)12/h2-3H2,1H3,(H,14,17).
What are the key properties of 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).