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

C140H153Br4F3N16O13S3 — CID 159297882

IUPAC4-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
SMILESBrCCCCCBr.Brc1ccc(N2CCCCC2)c2ccccc12.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SCc1ccc(N2CCCCC2)c2ccccc12.COC(=O)c1ccc(N2CCCCC2)c2ccccc12.COc1ccc(Cn2nnc(C(=O)O)c2SCc2ccc(N3CCCCC3)c3ccccc23)cc1.Nc1ccc(Br)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1SCc1ccc(N2CCCCC2)c2ccccc12.OCc1ccc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C29H32N4O3S.C27H28N4O3S.C19H20N4O2S.C17H19NO2.C16H19NO.C15H16BrN.C10H8BrN.C5H10Br2.C2HF3O2/c1-3-36-29(34)27-28(33(31-30-27)19-21-11-14-23(35-2)15-12-21)37-20-22-13-16-26(32-17-7-4-8-18-32)25-10-6-5-9-24(22)25;1-34-21-12-9-19(10-13-21)17-31-26(25(27(32)33)28-29-31)35-18-20-11-14-24(30-15-5-2-6-16-30)23-8-4-3-7-22(20)23;24-19(25)17-18(21-22-20-17)26-12-13-8-9-16(23-10-4-1-5-11-23)15-7-3-2-6-14(13)15;1-20-17(19)15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15;18-12-13-8-9-16(17-10-4-1-5-11-17)15-7-3-2-6-14(13)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9;6-4-2-1-3-5-7;3-2(4,5)1(6)7/h5-6,9-16H,3-4,7-8,17-20H2,1-2H3;3-4,7-14H,2,5-6,15-18H2,1H3,(H,32,33);2-3,6-9H,1,4-5,10-12H2,(H,24,25)(H,20,21,22);3-4,7-10H,2,5-6,11-12H2,1H3;2-3,6-9,18H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;1-6H,12H2;1-5H2;(H,6,7)
InChIKeyGYONNHIMYOPZDV-UHFFFAOYSA-N
MW2740.67 g/mol
LogP33.65
Rot. Bonds31

About 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

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 (PubChem CID 159297882) has the molecular formula C140H153Br4F3N16O13S3 and a molecular weight of 2740.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159297882
Molecular FormulaC140H153Br4F3N16O13S3
Molecular Weight2740.67 g/mol
Exact Mass2734.77
IUPAC Name4-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
SMILESBrCCCCCBr.Brc1ccc(N2CCCCC2)c2ccccc12.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SCc1ccc(N2CCCCC2)c2ccccc12.COC(=O)c1ccc(N2CCCCC2)c2ccccc12.COc1ccc(Cn2nnc(C(=O)O)c2SCc2ccc(N3CCCCC3)c3ccccc23)cc1.Nc1ccc(Br)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1SCc1ccc(N2CCCCC2)c2ccccc12.OCc1ccc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C29H32N4O3S.C27H28N4O3S.C19H20N4O2S.C17H19NO2.C16H19NO.C15H16BrN.C10H8BrN.C5H10Br2.C2HF3O2/c1-3-36-29(34)27-28(33(31-30-27)19-21-11-14-23(35-2)15-12-21)37-20-22-13-16-26(32-17-7-4-8-18-32)25-10-6-5-9-24(22)25;1-34-21-12-9-19(10-13-21)17-31-26(25(27(32)33)28-29-31)35-18-20-11-14-24(30-15-5-2-6-16-30)23-8-4-3-7-22(20)23;24-19(25)17-18(21-22-20-17)26-12-13-8-9-16(23-10-4-1-5-11-23)15-7-3-2-6-14(13)15;1-20-17(19)15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15;18-12-13-8-9-16(17-10-4-1-5-11-17)15-7-3-2-6-14(13)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9;6-4-2-1-3-5-7;3-2(4,5)1(6)7/h5-6,9-16H,3-4,7-8,17-20H2,1-2H3;3-4,7-14H,2,5-6,15-18H2,1H3,(H,32,33);2-3,6-9H,1,4-5,10-12H2,(H,24,25)(H,20,21,22);3-4,7-10H,2,5-6,11-12H2,1H3;2-3,6-9,18H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;1-6H,12H2;1-5H2;(H,6,7)
InChIKeyGYONNHIMYOPZDV-UHFFFAOYSA-N
XLogP33.65
TPSA351.64 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002740.67
LogP ≤ 533.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrCCCCCBr.Brc1ccc(N2CCCCC2)c2ccccc12.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SCc1ccc(N2CCCCC2)c2ccccc12.COC(=O)c1ccc(N2CCCCC2)c2ccccc12.COc1ccc(Cn2nnc(C(=O)O)c2SCc2ccc(N3CCCCC3)c3ccccc23)cc1.Nc1ccc(Br)c2ccccc12.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1SCc1ccc(N2CCCCC2)c2ccccc12.OCc1ccc(N2CCCCC2)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is GYONNHIMYOPZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S.C27H28N4O3S.C19H20N4O2S.C17H19NO2.C16H19NO.C15H16BrN.C10H8BrN.C5H10Br2.C2HF3O2/c1-3-36-29(34)27-28(33(31-30-27)19-21-11-14-23(35-2)15-12-21)37-20-22-13-16-26(32-17-7-4-8-18-32)25-10-6-5-9-24(22)25;1-34-21-12-9-19(10-13-21)17-31-26(25(27(32)33)28-29-31)35-18-20-11-14-24(30-15-5-2-6-16-30)23-8-4-3-7-22(20)23;24-19(25)17-18(21-22-20-17)26-12-13-8-9-16(23-10-4-1-5-11-23)15-7-3-2-6-14(13)15;1-20-17(19)15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15;18-12-13-8-9-16(17-10-4-1-5-11-17)15-7-3-2-6-14(13)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9;6-4-2-1-3-5-7;3-2(4,5)1(6)7/h5-6,9-16H,3-4,7-8,17-20H2,1-2H3;3-4,7-14H,2,5-6,15-18H2,1H3,(H,32,33);2-3,6-9H,1,4-5,10-12H2,(H,24,25)(H,20,21,22);3-4,7-10H,2,5-6,11-12H2,1H3;2-3,6-9,18H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;1-6H,12H2;1-5H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 2740.67 g/mol, XLogP of 33.65, 31 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159297882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).