3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne

C38H44N10O2S2 — CID 159844032

About 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne

3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne (PubChem CID 159844032) has the molecular formula C38H44N10O2S2 and a molecular weight of 736.97 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
• PubChem CID: 159844032
• Molecular Formula: C38H44N10O2S2
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.31
• IUPAC Name: 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CSc1nc2c(-c3c(C)nn(C)c3C)cc(-c3c(C)noc3C)cc2[nH]1.NN=NN[N+](=O)[S-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H21N5OS.C19H4.H3N5OS.8H2/c1-9-16(11(3)24(5)22-9)14-7-13(17-10(2)23-25-12(17)4)8-15-18(14)21-19(20-15)26-6;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-3-4-5(6)7;;;;;;;;/h7-8H,1-6H3,(H,20,21);1H,2H3;(H2,1,3)(H,2,4,6,7);8*1H
• InChIKey: OURZSWHXXBLNDJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 155.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?

The IUPAC name of 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne (CID 159844032) is 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne.

What is the SMILES notation for 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?

The canonical SMILES for 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CSc1nc2c(-c3c(C)nn(C)c3C)cc(-c3c(C)noc3C)cc2[nH]1.NN=NN[N+](=O)[S-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?

The InChIKey is OURZSWHXXBLNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C19H4.H3N5OS.8H2/c1-9-16(11(3)24(5)22-9)14-7-13(17-10(2)23-25-12(17)4)8-15-18(14)21-19(20-15)26-6;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-3-4-5(6)7;;;;;;;;/h7-8H,1-6H3,(H,20,21);1H,2H3;(H2,1,3)(H,2,4,6,7);8*1H.

What are the key properties of 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?

3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne has a molecular weight of 736.97 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne is sourced from PubChem (CID 159844032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).