4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione

C9H6F3N3S — CID 115389387

IUPAC4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S
InChIInChI=1S/C9H6F3N3S/c1-15-8(13-14-9(15)16)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,14,16)
InChIKeyNDAWHZNQXVBZGB-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.56
Rot. Bonds1

About 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389387) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389387
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S
InChIInChI=1S/C9H6F3N3S/c1-15-8(13-14-9(15)16)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,14,16)
InChIKeyNDAWHZNQXVBZGB-UHFFFAOYSA-N
XLogP2.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione (CID 115389387) is 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NDAWHZNQXVBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c1-15-8(13-14-9(15)16)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,14,16).
What are the key properties of 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 245.23 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).