acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride

C83H104Cl2N26O24S4 — CID 167669479

About acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride

acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride (PubChem CID 167669479) has the molecular formula C83H104Cl2N26O24S4 and a molecular weight of 2049.08 g/mol. Its IUPAC name is acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride
• PubChem CID: 167669479
• Molecular Formula: C83H104Cl2N26O24S4
• Molecular Weight: 2049.08 g/mol
• Exact Mass: 2046.60
• IUPAC Name: acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride
• SMILES: CC.CC(=O)N=C=S.COC(=O)c1cccc(CC(=S)CC(C)=O)n1.COC(=O)c1cccc(N)n1.COC(=O)c1cccc2nc(N)nn12.COC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.Cl.NNC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.NO.O=C(CN1CCS(=O)(=O)CC1)NCC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(Cl)C1CC1.O=C(O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H22N6O5S.C12H12N4O3.C12H13NO3S.C11H12N6O2.C8H8N4O2.C7H8N2O2.C6H11NO4S.C4H5ClO.C3H3NOS.C2H6.ClH.H3NO/c25-14(10-19-16(26)11-23-6-8-30(28,29)9-7-23)13-2-1-3-15-20-18(22-24(13)15)21-17(27)12-4-5-12;1-19-11(18)8-3-2-4-9-13-12(15-16(8)9)14-10(17)7-5-6-7;1-8(14)6-10(17)7-9-4-3-5-11(13-9)12(15)16-2;12-15-10(19)7-2-1-3-8-13-11(16-17(7)8)14-9(18)6-4-5-6;1-14-7(13)5-3-2-4-6-10-8(9)11-12(5)6;1-11-7(10)5-3-2-4-6(8)9-5;8-6(9)5-7-1-3-12(10,11)4-2-7;5-4(6)3-1-2-3;1-3(5)4-2-6;1-2;;1-2/h1-3,12H,4-11H2,(H,19,26)(H,21,22,27);2-4,7H,5-6H2,1H3,(H,14,15,17);3-5H,6-7H2,1-2H3;1-3,6H,4-5,12H2,(H,15,19)(H,14,16,18);2-4H,1H3,(H2,9,11);2-4H,1H3,(H2,8,9);1-5H2,(H,8,9);3H,1-2H2;1H3;1-2H3;1H;2H,1H2
• InChIKey: QYQAVISLFVNFRU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 714.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.08
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride?

The IUPAC name of acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride (CID 167669479) is acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride.

What is the SMILES notation for acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride?

The canonical SMILES for acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride is CC.CC(=O)N=C=S.COC(=O)c1cccc(CC(=S)CC(C)=O)n1.COC(=O)c1cccc(N)n1.COC(=O)c1cccc2nc(N)nn12.COC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.Cl.NNC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.NO.O=C(CN1CCS(=O)(=O)CC1)NCC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(Cl)C1CC1.O=C(O)CN1CCS(=O)(=O)CC1.

What is the InChIKey of acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride?

The InChIKey is QYQAVISLFVNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S.C12H12N4O3.C12H13NO3S.C11H12N6O2.C8H8N4O2.C7H8N2O2.C6H11NO4S.C4H5ClO.C3H3NOS.C2H6.ClH.H3NO/c25-14(10-19-16(26)11-23-6-8-30(28,29)9-7-23)13-2-1-3-15-20-18(22-24(13)15)21-17(27)12-4-5-12;1-19-11(18)8-3-2-4-9-13-12(15-16(8)9)14-10(17)7-5-6-7;1-8(14)6-10(17)7-9-4-3-5-11(13-9)12(15)16-2;12-15-10(19)7-2-1-3-8-13-11(16-17(7)8)14-9(18)6-4-5-6;1-14-7(13)5-3-2-4-6-10-8(9)11-12(5)6;1-11-7(10)5-3-2-4-6(8)9-5;8-6(9)5-7-1-3-12(10,11)4-2-7;5-4(6)3-1-2-3;1-3(5)4-2-6;1-2;;1-2/h1-3,12H,4-11H2,(H,19,26)(H,21,22,27);2-4,7H,5-6H2,1H3,(H,14,15,17);3-5H,6-7H2,1-2H3;1-3,6H,4-5,12H2,(H,15,19)(H,14,16,18);2-4H,1H3,(H2,9,11);2-4H,1H3,(H2,8,9);1-5H2,(H,8,9);3H,1-2H2;1H3;1-2H3;1H;2H,1H2.

What are the key properties of acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride?

acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride has a molecular weight of 2049.08 g/mol, XLogP of 3.34, 23 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl isothiocyanate;cyclopropanecarbonyl chloride;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;ethane;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;hydroxylamine;methyl 6-aminopyridine-2-carboxylate;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 6-(4-oxo-2-sulfanylidenepentyl)pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 167669479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).