1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C88H104BrF3N12O17S4 — CID 158381588

IUPAC1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESBrc1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1S(=O)c1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(OC2CCCCC2)c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C25H29N3O4S.C17H21N3O4S.C17H21N3O3S.C15H17N3O3S.C12H15BrO.C2HF3O2/c1-3-31-25(29)23-24(28(27-26-23)17-18-12-14-19(30-2)15-13-18)33-22-11-7-10-21(16-22)32-20-8-5-4-6-9-20;1-2-23-17(21)15-16(19-20-18-15)25(22)14-10-6-9-13(11-14)24-12-7-4-3-5-8-12;1-2-22-17(21)15-16(19-20-18-15)24-14-10-6-9-13(11-14)23-12-7-4-3-5-8-12;19-15(20)13-14(17-18-16-13)22-12-8-4-7-11(9-12)21-10-5-2-1-3-6-10;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;3-2(4,5)1(6)7/h7,10-16,20H,3-6,8-9,17H2,1-2H3;6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);4,7-10H,1-3,5-6H2,(H,19,20)(H,16,17,18);4-5,8-9,11H,1-3,6-7H2;(H,6,7)
InChIKeyDFCNAGXKQHPJBT-UHFFFAOYSA-N
MW1867.03 g/mol
LogP20.24
Rot. Bonds28

About 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid

1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158381588) has the molecular formula C88H104BrF3N12O17S4 and a molecular weight of 1867.03 g/mol. Its IUPAC name is 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID158381588
Molecular FormulaC88H104BrF3N12O17S4
Molecular Weight1867.03 g/mol
Exact Mass1864.57
IUPAC Name1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESBrc1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1S(=O)c1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(OC2CCCCC2)c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C25H29N3O4S.C17H21N3O4S.C17H21N3O3S.C15H17N3O3S.C12H15BrO.C2HF3O2/c1-3-31-25(29)23-24(28(27-26-23)17-18-12-14-19(30-2)15-13-18)33-22-11-7-10-21(16-22)32-20-8-5-4-6-9-20;1-2-23-17(21)15-16(19-20-18-15)25(22)14-10-6-9-13(11-14)24-12-7-4-3-5-8-12;1-2-22-17(21)15-16(19-20-18-15)24-14-10-6-9-13(11-14)23-12-7-4-3-5-8-12;19-15(20)13-14(17-18-16-13)22-12-8-4-7-11(9-12)21-10-5-2-1-3-6-10;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;3-2(4,5)1(6)7/h7,10-16,20H,3-6,8-9,17H2,1-2H3;6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);4,7-10H,1-3,5-6H2,(H,19,20)(H,16,17,18);4-5,8-9,11H,1-3,6-7H2;(H,6,7)
InChIKeyDFCNAGXKQHPJBT-UHFFFAOYSA-N
XLogP20.24
TPSA381.37 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.03
LogP ≤ 520.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 159829535
bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 160605622
4-bromonaphthalen-1-amine;1-(4-bromonaphthalen-1-yl)piperidine;1,5-dibromopentane;ethyl 1-[(4-methoxyphenyl)methyl]-5-[(4-piperidin-1-ylnaphthalen-1-yl)methylsulfanyl]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[(4-piperidin-1-ylnaphthalen-1-yl)methylsulfanyl]triazole-4-carboxylic acid;methyl 4-piperidin-1-ylnaphthalene-1-carboxylate;(4-piperidin-1-ylnaphthalen-1-yl)methanol;5-[(4-piperidin-1-ylnaphthalen-1-yl)methylsulfanyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159297882
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422239
ethyl 5-[[4-(3-chloro-4-cyclopropyloxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155421838
ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422714
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 158912600

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 158381588) is 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid is Brc1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1S(=O)c1cccc(OC2CCCCC2)c1.CCOC(=O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(OC2CCCCC2)c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1cccc(OC2CCCCC2)c1.
What is the InChIKey of 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DFCNAGXKQHPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.C17H21N3O4S.C17H21N3O3S.C15H17N3O3S.C12H15BrO.C2HF3O2/c1-3-31-25(29)23-24(28(27-26-23)17-18-12-14-19(30-2)15-13-18)33-22-11-7-10-21(16-22)32-20-8-5-4-6-9-20;1-2-23-17(21)15-16(19-20-18-15)25(22)14-10-6-9-13(11-14)24-12-7-4-3-5-8-12;1-2-22-17(21)15-16(19-20-18-15)24-14-10-6-9-13(11-14)23-12-7-4-3-5-8-12;19-15(20)13-14(17-18-16-13)22-12-8-4-7-11(9-12)21-10-5-2-1-3-6-10;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;3-2(4,5)1(6)7/h7,10-16,20H,3-6,8-9,17H2,1-2H3;6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);6,9-12H,2-5,7-8H2,1H3,(H,18,19,20);4,7-10H,1-3,5-6H2,(H,19,20)(H,16,17,18);4-5,8-9,11H,1-3,6-7H2;(H,6,7).
What are the key properties of 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1867.03 g/mol, XLogP of 20.24, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclohexyloxybenzene;5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylic acid;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfanyl-2H-triazole-4-carboxylate;ethyl 5-(3-cyclohexyloxyphenyl)sulfinyl-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158381588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).