ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C56H73F3N12O7 — CID 143939815

IUPACethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC.COc1cc(O)c(-c2nnc(C(=O)NC(C)C)n2-c2ccc(/C=N/N3CCN(C)CC3)cc2)cc1C(C)C.COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)cc1C(C)C
InChIInChI=1S/C28H37N7O3.C26H30F3N5O4.C2H6/c1-18(2)22-15-23(24(36)16-25(22)38-6)26-31-32-27(28(37)30-19(3)4)35(26)21-9-7-20(8-10-21)17-29-34-13-11-33(5)12-14-34;1-16(2)19-12-20(21(35)13-22(19)37-3)23-31-32-24(25(36)30-15-26(27,28)29)34(23)18-6-4-17(5-7-18)14-33-8-10-38-11-9-33;1-2/h7-10,15-19,36H,11-14H2,1-6H3,(H,30,37);4-7,12-13,16,35H,8-11,14-15H2,1-3H3,(H,30,36);1-2H3/b29-17+;;
InChIKeyJABGTBSINLRHTJ-VMHXOONWSA-N
MW1083.27 g/mol
LogP8.41
Rot. Bonds16

About ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 143939815) has the molecular formula C56H73F3N12O7 and a molecular weight of 1083.27 g/mol. Its IUPAC name is ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Nameethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID143939815
Molecular FormulaC56H73F3N12O7
Molecular Weight1083.27 g/mol
Exact Mass1082.57
IUPAC Nameethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC.COc1cc(O)c(-c2nnc(C(=O)NC(C)C)n2-c2ccc(/C=N/N3CCN(C)CC3)cc2)cc1C(C)C.COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)cc1C(C)C
InChIInChI=1S/C28H37N7O3.C26H30F3N5O4.C2H6/c1-18(2)22-15-23(24(36)16-25(22)38-6)26-31-32-27(28(37)30-19(3)4)35(26)21-9-7-20(8-10-21)17-29-34-13-11-33(5)12-14-34;1-16(2)19-12-20(21(35)13-22(19)37-3)23-31-32-24(25(36)30-15-26(27,28)29)34(23)18-6-4-17(5-7-18)14-33-8-10-38-11-9-33;1-2/h7-10,15-19,36H,11-14H2,1-6H3,(H,30,37);4-7,12-13,16,35H,8-11,14-15H2,1-3H3,(H,30,36);1-2H3/b29-17+;;
InChIKeyJABGTBSINLRHTJ-VMHXOONWSA-N
XLogP8.41
TPSA209.85 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.27
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 135924258
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 177345847
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552232
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 167010857
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 143939815) is ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CC.COc1cc(O)c(-c2nnc(C(=O)NC(C)C)n2-c2ccc(/C=N/N3CCN(C)CC3)cc2)cc1C(C)C.COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCOCC3)cc2)cc1C(C)C.
What is the InChIKey of ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JABGTBSINLRHTJ-VMHXOONWSA-N. The full InChI is InChI=1S/C28H37N7O3.C26H30F3N5O4.C2H6/c1-18(2)22-15-23(24(36)16-25(22)38-6)26-31-32-27(28(37)30-19(3)4)35(26)21-9-7-20(8-10-21)17-29-34-13-11-33(5)12-14-34;1-16(2)19-12-20(21(35)13-22(19)37-3)23-31-32-24(25(36)30-15-26(27,28)29)34(23)18-6-4-17(5-7-18)14-33-8-10-38-11-9-33;1-2/h7-10,15-19,36H,11-14H2,1-6H3,(H,30,37);4-7,12-13,16,35H,8-11,14-15H2,1-3H3,(H,30,36);1-2H3/b29-17+;;.
What are the key properties of ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1083.27 g/mol, XLogP of 8.41, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 143939815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).