About N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139267545) has the molecular formula C20H20N8O4S2
and a molecular weight of 500.57 g/mol. Its IUPAC name is N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.
Molecular Properties
| Compound Name | N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide |
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| PubChem CID | 139267545 |
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| Molecular Formula | C20H20N8O4S2 |
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| Molecular Weight | 500.57 g/mol |
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| Exact Mass | 500.10 |
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| IUPAC Name | N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide |
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| SMILES | CNC(=S)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C20H20N8O4S2/c1-12-19(23-25-26(12)14-7-9-16(10-8-14)34(21,31)32)17-11-18(27(24-17)20(33)22-2)13-3-5-15(6-4-13)28(29)30/h3-10,18H,11H2,1-2H3,(H,22,33)(H2,21,31,32) |
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| InChIKey | WFWUZCZWRSEPDL-UHFFFAOYSA-N |
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| XLogP | 1.79 |
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| TPSA | 161.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.57 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 139267545) is N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is WFWUZCZWRSEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S2/c1-12-19(23-25-26(12)14-7-9-16(10-8-14)34(21,31)32)17-11-18(27(24-17)20(33)22-2)13-3-5-15(6-4-13)28(29)30/h3-10,18H,11H2,1-2H3,(H,22,33)(H2,21,31,32).
What are the key properties of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 500.57 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).