5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide

C94H87N35O13S13 — CID 159321241

About 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide

5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide (PubChem CID 159321241) has the molecular formula C94H87N35O13S13 and a molecular weight of 2331.83 g/mol. Its IUPAC name is 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide
• PubChem CID: 159321241
• Molecular Formula: C94H87N35O13S13
• Molecular Weight: 2331.83 g/mol
• Exact Mass: 2329.36
• IUPAC Name: 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide
• SMILES: CN(O)C(=O)Nc1ccc(-n2c(=S)[nH][nH]c2=S)cc1.Nc1n[nH]c(=S)s1.Nc1nc(=S)[nH][nH]1.O=C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)Nc1cccc(S(=O)(=O)Nc2cc(O)ccc2O)c1.O=C1CC(c2ccccc2)N(c2ccc(C(=O)Nc3ccc4[nH]c(=S)[nH]c4c3)cc2)N1.O=C1CCN(c2ccc(C(=O)Nc3ccc(-n4c(=S)[nH][nH]c4=S)cc3)cc2)N1.O=C1CCN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N1
• InChI: InChI=1S/C23H19N5O2S.C21H18N6O5S3.2C18H16N6O2S2.C10H11N5O2S2.C2H4N4S.C2H3N3S2/c29-21-13-20(14-4-2-1-3-5-14)28(27-21)17-9-6-15(7-10-17)22(30)24-16-8-11-18-19(12-16)26-23(31)25-18;28-15-7-8-18(29)17(11-15)26-35(31,32)16-6-2-4-13(10-16)23-19(30)22-12-3-1-5-14(9-12)27-20(33)24-25-21(27)34;25-15-9-10-23(22-15)13-5-1-11(2-6-13)16(26)19-12-3-7-14(8-4-12)24-17(27)20-21-18(24)28;25-15-8-9-23(22-15)13-6-4-11(5-7-13)16(26)19-12-2-1-3-14(10-12)24-17(27)20-21-18(24)28;1-14(17)8(16)11-6-2-4-7(5-3-6)15-9(18)12-13-10(15)19;3-1-4-2(7)6-5-1;3-1-4-5-2(6)7-1/h1-12,20H,13H2,(H,24,30)(H,27,29)(H2,25,26,31);1-11,26,28-29H,(H,24,33)(H,25,34)(H2,22,23,30);1-8H,9-10H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25);1-7,10H,8-9H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25);2-5,17H,1H3,(H,11,16)(H,12,18)(H,13,19);(H4,3,4,5,6,7);(H2,3,4)(H,5,6)
• InChIKey: LDUGFYHEUJFEAS-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 667.46 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2331.83
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide?

The IUPAC name of 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide (CID 159321241) is 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide.

What is the SMILES notation for 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide?

The canonical SMILES for 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide is CN(O)C(=O)Nc1ccc(-n2c(=S)[nH][nH]c2=S)cc1.Nc1n[nH]c(=S)s1.Nc1nc(=S)[nH][nH]1.O=C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)Nc1cccc(S(=O)(=O)Nc2cc(O)ccc2O)c1.O=C1CC(c2ccccc2)N(c2ccc(C(=O)Nc3ccc4[nH]c(=S)[nH]c4c3)cc2)N1.O=C1CCN(c2ccc(C(=O)Nc3ccc(-n4c(=S)[nH][nH]c4=S)cc3)cc2)N1.O=C1CCN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N1.

What is the InChIKey of 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide?

The InChIKey is LDUGFYHEUJFEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S.C21H18N6O5S3.2C18H16N6O2S2.C10H11N5O2S2.C2H4N4S.C2H3N3S2/c29-21-13-20(14-4-2-1-3-5-14)28(27-21)17-9-6-15(7-10-17)22(30)24-16-8-11-18-19(12-16)26-23(31)25-18;28-15-7-8-18(29)17(11-15)26-35(31,32)16-6-2-4-13(10-16)23-19(30)22-12-3-1-5-14(9-12)27-20(33)24-25-21(27)34;25-15-9-10-23(22-15)13-5-1-11(2-6-13)16(26)19-12-3-7-14(8-4-12)24-17(27)20-21-18(24)28;25-15-8-9-23(22-15)13-6-4-11(5-7-13)16(26)19-12-2-1-3-14(10-12)24-17(27)20-21-18(24)28;1-14(17)8(16)11-6-2-4-7(5-3-6)15-9(18)12-13-10(15)19;3-1-4-2(7)6-5-1;3-1-4-5-2(6)7-1/h1-12,20H,13H2,(H,24,30)(H,27,29)(H2,25,26,31);1-11,26,28-29H,(H,24,33)(H,25,34)(H2,22,23,30);1-8H,9-10H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25);1-7,10H,8-9H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25);2-5,17H,1H3,(H,11,16)(H,12,18)(H,13,19);(H4,3,4,5,6,7);(H2,3,4)(H,5,6).

What are the key properties of 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide?

5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide has a molecular weight of 2331.83 g/mol, XLogP of 18.36, 20 rotatable bonds, 28 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide is sourced from PubChem (CID 159321241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).