3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole

C19H20F3N5S — CID 138038666

IUPAC3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
SMILESCn1c(CSc2ncc(-c3ccccc3)n2CC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C19H20F3N5S/c1-26-16(24-25-17(26)14-8-5-9-14)11-28-18-23-10-15(13-6-3-2-4-7-13)27(18)12-19(20,21)22/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3
InChIKeyWBEAZVUOBKZGBP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.80
Rot. Bonds6

About 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole

3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole (PubChem CID 138038666) has the molecular formula C19H20F3N5S and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
PubChem CID138038666
Molecular FormulaC19H20F3N5S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
SMILESCn1c(CSc2ncc(-c3ccccc3)n2CC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C19H20F3N5S/c1-26-16(24-25-17(26)14-8-5-9-14)11-28-18-23-10-15(13-6-3-2-4-7-13)27(18)12-19(20,21)22/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3
InChIKeyWBEAZVUOBKZGBP-UHFFFAOYSA-N
XLogP4.80
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole (CID 138038666) is 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole is Cn1c(CSc2ncc(-c3ccccc3)n2CC(F)(F)F)nnc1C1CCC1.
What is the InChIKey of 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The InChIKey is WBEAZVUOBKZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5S/c1-26-16(24-25-17(26)14-8-5-9-14)11-28-18-23-10-15(13-6-3-2-4-7-13)27(18)12-19(20,21)22/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3.
What are the key properties of 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole has a molecular weight of 407.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-methyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 138038666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).