[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

C33H42F3N3O5S — CID 67549108

IUPAC[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C33H42F3N3O5S/c1-10-19-38-26(37-39(29(38)42)20-21-11-15-23(16-12-21)30(2,3)4)25(33(34,35)36)43-27(40)22-13-17-24(18-14-22)45-32(8,9)28(41)44-31(5,6)7/h11-18,25H,10,19-20H2,1-9H3
InChIKeyZIYYIOXQVGLPFD-UHFFFAOYSA-N
MW649.78 g/mol
LogP7.47
Rot. Bonds10

About [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 67549108) has the molecular formula C33H42F3N3O5S and a molecular weight of 649.78 g/mol. Its IUPAC name is [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
PubChem CID67549108
Molecular FormulaC33H42F3N3O5S
Molecular Weight649.78 g/mol
Exact Mass649.28
IUPAC Name[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C33H42F3N3O5S/c1-10-19-38-26(37-39(29(38)42)20-21-11-15-23(16-12-21)30(2,3)4)25(33(34,35)36)43-27(40)22-13-17-24(18-14-22)45-32(8,9)28(41)44-31(5,6)7/h11-18,25H,10,19-20H2,1-9H3
InChIKeyZIYYIOXQVGLPFD-UHFFFAOYSA-N
XLogP7.47
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The IUPAC name of [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (CID 67549108) is [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.
What is the SMILES notation for [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The canonical SMILES for [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is CCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The InChIKey is ZIYYIOXQVGLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O5S/c1-10-19-38-26(37-39(29(38)42)20-21-11-15-23(16-12-21)30(2,3)4)25(33(34,35)36)43-27(40)22-13-17-24(18-14-22)45-32(8,9)28(41)44-31(5,6)7/h11-18,25H,10,19-20H2,1-9H3.
What are the key properties of [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 649.78 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethyl] 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 67549108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).