3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole

C17H12F5N3S — CID 16538196

IUPAC3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2SCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H12F5N3S/c1-8-3-5-10(6-4-8)25-9(2)23-24-17(25)26-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6H,7H2,1-2H3
InChIKeyZTFNKKRAIFEDFI-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.87
Rot. Bonds4

About 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole

3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 16538196) has the molecular formula C17H12F5N3S and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID16538196
Molecular FormulaC17H12F5N3S
Molecular Weight385.36 g/mol
Exact Mass385.07
IUPAC Name3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2SCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H12F5N3S/c1-8-3-5-10(6-4-8)25-9(2)23-24-17(25)26-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6H,7H2,1-2H3
InChIKeyZTFNKKRAIFEDFI-UHFFFAOYSA-N
XLogP4.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
5-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17396962
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
1-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7862610
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107
N-(2-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538070
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126096387
N-(3-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862282
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 16538196) is 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(-n2c(C)nnc2SCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZTFNKKRAIFEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3S/c1-8-3-5-10(6-4-8)25-9(2)23-24-17(25)26-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6H,7H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 385.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 16538196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).