hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate

C32H30N14O3S — CID 159865643

About hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate

hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate (PubChem CID 159865643) has the molecular formula C32H30N14O3S and a molecular weight of 690.75 g/mol. Its IUPAC name is hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate.

Molecular Properties

• Compound Name: hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate
• PubChem CID: 159865643
• Molecular Formula: C32H30N14O3S
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.23
• IUPAC Name: hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate
• SMILES: NC(=S)c1cccc(-c2cnn(-c3cccnc3)c2)n1.NN.O.O=CC=O.c1cncc(-n2cc(-c3cccc(-c4nccnn4)n3)cn2)c1
• InChI: InChI=1S/C16H11N7.C14H11N5S.C2H2O2.H4N2.H2O/c1-4-14(21-15(5-1)16-18-7-8-19-22-16)12-9-20-23(11-12)13-3-2-6-17-10-13;15-14(20)13-5-1-4-12(18-13)10-7-17-19(9-10)11-3-2-6-16-8-11;3-1-2-4;1-2;/h1-11H;1-9H,(H2,15,20);1-2H;1-2H2;1H2
• InChIKey: VRRARSNCOJDEOD-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 269.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate?

The IUPAC name of hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate (CID 159865643) is hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate.

What is the SMILES notation for hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate?

The canonical SMILES for hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate is NC(=S)c1cccc(-c2cnn(-c3cccnc3)c2)n1.NN.O.O=CC=O.c1cncc(-n2cc(-c3cccc(-c4nccnn4)n3)cn2)c1.

What is the InChIKey of hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate?

The InChIKey is VRRARSNCOJDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7.C14H11N5S.C2H2O2.H4N2.H2O/c1-4-14(21-15(5-1)16-18-7-8-19-22-16)12-9-20-23(11-12)13-3-2-6-17-10-13;15-14(20)13-5-1-4-12(18-13)10-7-17-19(9-10)11-3-2-6-16-8-11;3-1-2-4;1-2;/h1-11H;1-9H,(H2,15,20);1-2H;1-2H2;1H2.

What are the key properties of hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate?

hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate has a molecular weight of 690.75 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for hydrazine;oxaldehyde;6-(1-pyridin-3-ylpyrazol-4-yl)pyridine-2-carbothioamide;3-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]-1,2,4-triazine;hydrate is sourced from PubChem (CID 159865643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).