2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid

C29H34F3N3O5S — CID 46701137

IUPAC2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C29H34F3N3O5S/c1-7-16-34-23(33-35(26(34)39)17-18-8-12-20(13-9-18)27(2,3)4)22(29(30,31)32)40-24(36)19-10-14-21(15-11-19)41-28(5,6)25(37)38/h8-15,22H,7,16-17H2,1-6H3,(H,37,38)
InChIKeyQIMIGBXERMYHDX-UHFFFAOYSA-N
MW593.67 g/mol
LogP6.22
Rot. Bonds10

About 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid

2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 46701137) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID46701137
Molecular FormulaC29H34F3N3O5S
Molecular Weight593.67 g/mol
Exact Mass593.22
IUPAC Name2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C29H34F3N3O5S/c1-7-16-34-23(33-35(26(34)39)17-18-8-12-20(13-9-18)27(2,3)4)22(29(30,31)32)40-24(36)19-10-14-21(15-11-19)41-28(5,6)25(37)38/h8-15,22H,7,16-17H2,1-6H3,(H,37,38)
InChIKeyQIMIGBXERMYHDX-UHFFFAOYSA-N
XLogP6.22
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid (CID 46701137) is 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid is CCCn1c(C(OC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)C(F)(F)F)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QIMIGBXERMYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-7-16-34-23(33-35(26(34)39)17-18-8-12-20(13-9-18)27(2,3)4)22(29(30,31)32)40-24(36)19-10-14-21(15-11-19)41-28(5,6)25(37)38/h8-15,22H,7,16-17H2,1-6H3,(H,37,38).
What are the key properties of 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 593.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethoxy]carbonylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 46701137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).