2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate

C22H20F3N3O5S — CID 147036988

IUPAC2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20F3N3O5S/c1-21(2,3)20(30)32-12-31-19(29)17-18(27-28-26-17)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,28)
InChIKeyAYRSJEWDJVLDLS-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.23
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate

2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate (PubChem CID 147036988) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
PubChem CID147036988
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20F3N3O5S/c1-21(2,3)20(30)32-12-31-19(29)17-18(27-28-26-17)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,28)
InChIKeyAYRSJEWDJVLDLS-UHFFFAOYSA-N
XLogP5.23
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate (CID 147036988) is 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The InChIKey is AYRSJEWDJVLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-21(2,3)20(30)32-12-31-19(29)17-18(27-28-26-17)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 147036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).