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

C11H8F5N3S — CID 115564667

IUPAC4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3S/c1-3(2)10-17-18-11(20)19(10)9-7(15)5(13)4(12)6(14)8(9)16/h3H,1-2H3,(H,18,20)
InChIKeyLXTYJKYDQMUODF-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.75
Rot. Bonds2

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

4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115564667) has the molecular formula C11H8F5N3S and a molecular weight of 309.26 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115564667
Molecular FormulaC11H8F5N3S
Molecular Weight309.26 g/mol
Exact Mass309.04
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3S/c1-3(2)10-17-18-11(20)19(10)9-7(15)5(13)4(12)6(14)8(9)16/h3H,1-2H3,(H,18,20)
InChIKeyLXTYJKYDQMUODF-UHFFFAOYSA-N
XLogP3.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.75
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-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115564667) is 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LXTYJKYDQMUODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3S/c1-3(2)10-17-18-11(20)19(10)9-7(15)5(13)4(12)6(14)8(9)16/h3H,1-2H3,(H,18,20).
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).