2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C11H10F3N3S — CID 171985096

IUPAC2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1
InChIInChI=1S/C11H10F3N3S/c1-7-4-3-5-8(6-7)17-9(11(12,13)14)15-16(2)10(17)18/h3-6H,1-2H3
InChIKeyMEMLVOHSNQZYSJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.27
Rot. Bonds1

About 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 171985096) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID171985096
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1
InChIInChI=1S/C11H10F3N3S/c1-7-4-3-5-8(6-7)17-9(11(12,13)14)15-16(2)10(17)18/h3-6H,1-2H3
InChIKeyMEMLVOHSNQZYSJ-UHFFFAOYSA-N
XLogP3.27
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 171985096) is 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cc1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1.
What is the InChIKey of 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is MEMLVOHSNQZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-7-4-3-5-8(6-7)17-9(11(12,13)14)15-16(2)10(17)18/h3-6H,1-2H3.
What are the key properties of 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 273.28 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 171985096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).