tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

C73H86ClF4N15O13S — CID 158677117

About tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (PubChem CID 158677117) has the molecular formula C73H86ClF4N15O13S and a molecular weight of 1525.09 g/mol. Its IUPAC name is tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• PubChem CID: 158677117
• Molecular Formula: C73H86ClF4N15O13S
• Molecular Weight: 1525.09 g/mol
• Exact Mass: 1523.59
• IUPAC Name: tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• SMILES: CC.CC(C)(C)OC(=O)CCC(=O)NN.CCc1nc(-c2ccccc2OC)n[nH]1.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1ccccc1C#N.COc1ccccc1C(N)=S.Cl.O=C(O)c1ccccc1OC(F)F
• InChI: InChI=1S/C18H16F2N4O3.C11H13N3O.C10H12N4O.C8H6F2O3.C8H16N2O3.C8H9NOS.C8H7NO.C2H6.ClH/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20;1-3-10-12-11(14-13-10)8-6-4-5-7-9(8)15-2;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-8(10)13-6-4-2-1-3-5(6)7(11)12;1-8(2,3)13-7(12)5-4-6(11)10-9;1-10-7-5-3-2-4-6(7)8(9)11;1-10-8-5-3-2-4-7(8)6-9;1-2;/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24);4-7H,3H2,1-2H3,(H,12,13,14);2-5H,6,11H2,1H3,(H,12,13,14);1-4,8H,(H,11,12);4-5,9H2,1-3H3,(H,10,11);2-5H,1H3,(H2,9,11);2-5H,1H3;1-2H3;1H
• InChIKey: DROAMPDRKOTNTD-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 412.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1525.09
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The IUPAC name of tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (CID 158677117) is tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

What is the SMILES notation for tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The canonical SMILES for tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is CC.CC(C)(C)OC(=O)CCC(=O)NN.CCc1nc(-c2ccccc2OC)n[nH]1.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1ccccc1C#N.COc1ccccc1C(N)=S.Cl.O=C(O)c1ccccc1OC(F)F.

What is the InChIKey of tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The InChIKey is DROAMPDRKOTNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3.C11H13N3O.C10H12N4O.C8H6F2O3.C8H16N2O3.C8H9NOS.C8H7NO.C2H6.ClH/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20;1-3-10-12-11(14-13-10)8-6-4-5-7-9(8)15-2;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-8(10)13-6-4-2-1-3-5(6)7(11)12;1-8(2,3)13-7(12)5-4-6(11)10-9;1-10-7-5-3-2-4-6(7)8(9)11;1-10-8-5-3-2-4-7(8)6-9;1-2;/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24);4-7H,3H2,1-2H3,(H,12,13,14);2-5H,6,11H2,1H3,(H,12,13,14);1-4,8H,(H,11,12);4-5,9H2,1-3H3,(H,10,11);2-5H,1H3,(H2,9,11);2-5H,1H3;1-2H3;1H.

What are the key properties of tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride has a molecular weight of 1525.09 g/mol, XLogP of 12.42, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydrazinyl-4-oxobutanoate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;5-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 158677117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).