4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione

C10H6F5N3S — CID 115389543

IUPAC4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2c(F)c(F)c(F)c(F)c2F)n[nH]c1=S
InChIInChI=1S/C10H6F5N3S/c1-2-18-9(16-17-10(18)19)3-4(11)6(13)8(15)7(14)5(3)12/h2H2,1H3,(H,17,19)
InChIKeyVMVQFPYKODAGNT-UHFFFAOYSA-N
MW295.24 g/mol
LogP3.32
Rot. Bonds2

About 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389543) has the molecular formula C10H6F5N3S and a molecular weight of 295.24 g/mol. Its IUPAC name is 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389543
Molecular FormulaC10H6F5N3S
Molecular Weight295.24 g/mol
Exact Mass295.02
IUPAC Name4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2c(F)c(F)c(F)c(F)c2F)n[nH]c1=S
InChIInChI=1S/C10H6F5N3S/c1-2-18-9(16-17-10(18)19)3-4(11)6(13)8(15)7(14)5(3)12/h2H2,1H3,(H,17,19)
InChIKeyVMVQFPYKODAGNT-UHFFFAOYSA-N
XLogP3.32
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione (CID 115389543) is 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2c(F)c(F)c(F)c(F)c2F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VMVQFPYKODAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5N3S/c1-2-18-9(16-17-10(18)19)3-4(11)6(13)8(15)7(14)5(3)12/h2H2,1H3,(H,17,19).
What are the key properties of 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.24 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).