Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
C42H55N21O4S — CID 158073715
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACacetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(=O)N=C=S.CN(C)c1nc2c(C(=O)O)cccn2n1.CN(C)c1nc2c(N)cccn2n1.Cc1cccn2nc(N(C)C)nc12.Cc1cccn2nc(N)nc12.Cc1cccnc1N.NO
InChIInChI=1S/C9H10N4O2.C9H12N4.C8H11N5.C7H8N4.C6H8N2.C3H3NOS.H3NO/c1-12(2)9-10-7-6(8(14)15)4-3-5-13(7)11-9;1-7-5-4-6-13-8(7)10-9(11-13)12(2)3;1-12(2)8-10-7-6(9)4-3-5-13(7)11-8;1-5-3-2-4-11-6(5)9-7(8)10-11;1-5-3-2-4-8-6(5)7;1-3(5)4-2-6;1-2/h3-5H,1-2H3,(H,14,15);4-6H,1-3H3;3-5H,9H2,1-2H3;2-4H,1H3,(H2,8,10);2-4H,1H3,(H2,7,8);1H3;2H,1H2
InChIKeyFMCSHQVUPDPFGO-UHFFFAOYSA-N
MW950.11 g/mol
LogP3.54
Rot. Bonds4
About Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 158073715) has the molecular formula C42H55N21O4S and a molecular weight of 950.11 g/mol. Its IUPAC name is acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
Molecular Properties
| Compound Name | Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine |
|---|---|
| PubChem CID | 158073715 |
| Molecular Formula | C42H55N21O4S |
| Molecular Weight | 950.11 g/mol |
| Exact Mass | 949.45 |
| IUPAC Name | acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine |
| SMILES | CC(=O)N=C=S.CN(C)c1nc2c(C(=O)O)cccn2n1.CN(C)c1nc2c(N)cccn2n1.Cc1cccn2nc(N(C)C)nc12.Cc1cccn2nc(N)nc12.Cc1cccnc1N.NO |
| InChI | InChI=1S/C9H10N4O2.C9H12N4.C8H11N5.C7H8N4.C6H8N2.C3H3NOS.H3NO/c1-12(2)9-10-7-6(8(14)15)4-3-5-13(7)11-9;1-7-5-4-6-13-8(7)10-9(11-13)12(2)3;1-12(2)8-10-7-6(9)4-3-5-13(7)11-8;1-5-3-2-4-11-6(5)9-7(8)10-11;1-5-3-2-4-8-6(5)7;1-3(5)4-2-6;1-2/h3-5H,1-2H3,(H,14,15);4-6H,1-3H3;3-5H,9H2,1-2H3;2-4H,1H3,(H2,8,10);2-4H,1H3,(H2,7,8);1H3;2H,1H2 |
| InChIKey | FMCSHQVUPDPFGO-UHFFFAOYSA-N |
| XLogP | 3.54 |
| TPSA | 334.41 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 950.11 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 158073715) is acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC(=O)N=C=S.CN(C)c1nc2c(C(=O)O)cccn2n1.CN(C)c1nc2c(N)cccn2n1.Cc1cccn2nc(N(C)C)nc12.Cc1cccn2nc(N)nc12.Cc1cccnc1N.NO.
What is the InChIKey of Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is FMCSHQVUPDPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2.C9H12N4.C8H11N5.C7H8N4.C6H8N2.C3H3NOS.H3NO/c1-12(2)9-10-7-6(8(14)15)4-3-5-13(7)11-9;1-7-5-4-6-13-8(7)10-9(11-13)12(2)3;1-12(2)8-10-7-6(9)4-3-5-13(7)11-8;1-5-3-2-4-11-6(5)9-7(8)10-11;1-5-3-2-4-8-6(5)7;1-3(5)4-2-6;1-2/h3-5H,1-2H3,(H,14,15);4-6H,1-3H3;3-5H,9H2,1-2H3;2-4H,1H3,(H2,8,10);2-4H,1H3,(H2,7,8);1H3;2H,1H2.
What are the key properties of Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 950.11 g/mol, XLogP of 3.54, 4 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Acetyl isothiocyanate;2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid;2-N,2-N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine;hydroxylamine;3-methylpyridin-2-amine;8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N,N,8-trimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 158073715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158073715 — identifiers, structure, computed properties (public domain)
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