3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C95H92Br2F3N15O14S4 — CID 157049627

IUPAC3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(Br)cc2)C1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CC(c3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(C2CC(Sc3n[nH]nc3C(=O)O)C2)cc1.O=C(O)C(F)(F)F.OC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H24N4O3S.C23H24BrN3O3S.C22H20N4O3S.C14H12N4O2S.C10H11BrO.C2HF3O2/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18;1-3-30-23(28)21-22(27(26-25-21)14-15-4-10-19(29-2)11-5-15)31-20-12-17(13-20)16-6-8-18(24)9-7-16;1-29-18-8-4-15(5-9-18)13-26-21(20(22(27)28)24-25-26)30-19-10-17(11-19)16-6-2-14(12-23)3-7-16;15-7-8-1-3-9(4-2-8)10-5-11(6-10)21-13-12(14(19)20)16-18-17-13;11-9-3-1-7(2-4-9)8-5-10(12)6-8;3-2(4,5)1(6)7/h4-11,19,21H,3,12-13,15H2,1-2H3;4-11,17,20H,3,12-14H2,1-2H3;2-9,17,19H,10-11,13H2,1H3,(H,27,28);1-4,10-11H,5-6H2,(H,19,20)(H,16,17,18);1-4,8,10,12H,5-6H2;(H,6,7)
InChIKeyHCSBJBTYUQBLKP-UHFFFAOYSA-N
MW2012.94 g/mol
LogP19.41
Rot. Bonds28

About 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157049627) has the molecular formula C95H92Br2F3N15O14S4 and a molecular weight of 2012.94 g/mol. Its IUPAC name is 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID157049627
Molecular FormulaC95H92Br2F3N15O14S4
Molecular Weight2012.94 g/mol
Exact Mass2009.41
IUPAC Name3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(Br)cc2)C1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CC(c3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(C2CC(Sc3n[nH]nc3C(=O)O)C2)cc1.O=C(O)C(F)(F)F.OC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H24N4O3S.C23H24BrN3O3S.C22H20N4O3S.C14H12N4O2S.C10H11BrO.C2HF3O2/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18;1-3-30-23(28)21-22(27(26-25-21)14-15-4-10-19(29-2)11-5-15)31-20-12-17(13-20)16-6-8-18(24)9-7-16;1-29-18-8-4-15(5-9-18)13-26-21(20(22(27)28)24-25-26)30-19-10-17(11-19)16-6-2-14(12-23)3-7-16;15-7-8-1-3-9(4-2-8)10-5-11(6-10)21-13-12(14(19)20)16-18-17-13;11-9-3-1-7(2-4-9)8-5-10(12)6-8;3-2(4,5)1(6)7/h4-11,19,21H,3,12-13,15H2,1-2H3;4-11,17,20H,3,12-14H2,1-2H3;2-9,17,19H,10-11,13H2,1H3,(H,27,28);1-4,10-11H,5-6H2,(H,19,20)(H,16,17,18);1-4,8,10,12H,5-6H2;(H,6,7)
InChIKeyHCSBJBTYUQBLKP-UHFFFAOYSA-N
XLogP19.41
TPSA417.49 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.94
LogP ≤ 519.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 157049627) is 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(Br)cc2)C1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1.COc1ccc(Cn2nnc(C(=O)O)c2SC2CC(c3ccc(C#N)cc3)C2)cc1.N#Cc1ccc(C2CC(Sc3n[nH]nc3C(=O)O)C2)cc1.O=C(O)C(F)(F)F.OC1CC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HCSBJBTYUQBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C23H24BrN3O3S.C22H20N4O3S.C14H12N4O2S.C10H11BrO.C2HF3O2/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18;1-3-30-23(28)21-22(27(26-25-21)14-15-4-10-19(29-2)11-5-15)31-20-12-17(13-20)16-6-8-18(24)9-7-16;1-29-18-8-4-15(5-9-18)13-26-21(20(22(27)28)24-25-26)30-19-10-17(11-19)16-6-2-14(12-23)3-7-16;15-7-8-1-3-9(4-2-8)10-5-11(6-10)21-13-12(14(19)20)16-18-17-13;11-9-3-1-7(2-4-9)8-5-10(12)6-8;3-2(4,5)1(6)7/h4-11,19,21H,3,12-13,15H2,1-2H3;4-11,17,20H,3,12-14H2,1-2H3;2-9,17,19H,10-11,13H2,1H3,(H,27,28);1-4,10-11H,5-6H2,(H,19,20)(H,16,17,18);1-4,8,10,12H,5-6H2;(H,6,7).
What are the key properties of 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 2012.94 g/mol, XLogP of 19.41, 28 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)cyclobutan-1-ol;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-[3-(4-bromophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157049627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).