2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid

C98H76F9N7O13S3 — CID 161163687

IUPAC2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
SMILESCC(C)C(=O)OCOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.O=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33F3N2O5S.C36H25F3N2O3S.C21H18F3N3O5S/c1-28(2)38(47)49-27-50-39(48)36-37(52-35-24-20-30(21-25-35)29-18-22-34(23-19-29)51-41(42,43)44)45-26-46(36)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-12(2)19(28)30-11-31-20(29)17-18(26-27-25-17)33-16-9-5-14(6-10-16)13-3-7-15(8-4-13)32-21(22,23)24/h3-26,28H,27H2,1-2H3;1-24H,(H,42,43);3-10,12H,11H2,1-2H3,(H,25,26,27)
InChIKeyUQGCZRJMPJMBBL-UHFFFAOYSA-N
MW1826.90 g/mol
LogP23.73
Rot. Bonds29

About 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid

2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid (PubChem CID 161163687) has the molecular formula C98H76F9N7O13S3 and a molecular weight of 1826.90 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
PubChem CID161163687
Molecular FormulaC98H76F9N7O13S3
Molecular Weight1826.90 g/mol
Exact Mass1825.45
IUPAC Name2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
SMILESCC(C)C(=O)OCOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.O=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33F3N2O5S.C36H25F3N2O3S.C21H18F3N3O5S/c1-28(2)38(47)49-27-50-39(48)36-37(52-35-24-20-30(21-25-35)29-18-22-34(23-19-29)51-41(42,43)44)45-26-46(36)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-12(2)19(28)30-11-31-20(29)17-18(26-27-25-17)33-16-9-5-14(6-10-16)13-3-7-15(8-4-13)32-21(22,23)24/h3-26,28H,27H2,1-2H3;1-24H,(H,42,43);3-10,12H,11H2,1-2H3,(H,25,26,27)
InChIKeyUQGCZRJMPJMBBL-UHFFFAOYSA-N
XLogP23.73
TPSA247.40 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001826.90
LogP ≤ 523.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid with MolForge

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Related Compounds

5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163688
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
CID 175062144
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate
CID 161183423
(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
CID 155250297
5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
CID 155250208
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156
propan-2-ol;trifluoromethoxybenzene
CID 161029707
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401462
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The IUPAC name of 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid (CID 161163687) is 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The canonical SMILES for 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid is CC(C)C(=O)OCOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)C(=O)OCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.O=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The InChIKey is UQGCZRJMPJMBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3N2O5S.C36H25F3N2O3S.C21H18F3N3O5S/c1-28(2)38(47)49-27-50-39(48)36-37(52-35-24-20-30(21-25-35)29-18-22-34(23-19-29)51-41(42,43)44)45-26-46(36)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-12(2)19(28)30-11-31-20(29)17-18(26-27-25-17)33-16-9-5-14(6-10-16)13-3-7-15(8-4-13)32-21(22,23)24/h3-26,28H,27H2,1-2H3;1-24H,(H,42,43);3-10,12H,11H2,1-2H3,(H,25,26,27).
What are the key properties of 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid has a molecular weight of 1826.90 g/mol, XLogP of 23.73, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid is sourced from PubChem (CID 161163687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).