2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine

C24H35N7O3S — CID 159351437

IUPAC2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine
SMILESCc1cc(-c2ncn[nH]2)cc(OC(C)C)n1.NCC=O.[H]/N=C(\SC)c1cc(C)nc(OC(C)C)c1
InChIInChI=1S/C11H14N4O.C11H16N2OS.C2H5NO/c1-7(2)16-10-5-9(4-8(3)14-10)11-12-6-13-15-11;1-7(2)14-10-6-9(11(12)15-4)5-8(3)13-10;3-1-2-4/h4-7H,1-3H3,(H,12,13,15);5-7,12H,1-4H3;2H,1,3H2/b;12-11-;
InChIKeyLHJLWGAKBPHVEW-SWPBDETKSA-N
MW501.66 g/mol
LogP3.97
Rot. Bonds7

About 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine

2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine (PubChem CID 159351437) has the molecular formula C24H35N7O3S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine.

Molecular Properties

Compound Name2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine
PubChem CID159351437
Molecular FormulaC24H35N7O3S
Molecular Weight501.66 g/mol
Exact Mass501.25
IUPAC Name2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine
SMILESCc1cc(-c2ncn[nH]2)cc(OC(C)C)n1.NCC=O.[H]/N=C(\SC)c1cc(C)nc(OC(C)C)c1
InChIInChI=1S/C11H14N4O.C11H16N2OS.C2H5NO/c1-7(2)16-10-5-9(4-8(3)14-10)11-12-6-13-15-11;1-7(2)14-10-6-9(11(12)15-4)5-8(3)13-10;3-1-2-4/h4-7H,1-3H3,(H,12,13,15);5-7,12H,1-4H3;2H,1,3H2/b;12-11-;
InChIKeyLHJLWGAKBPHVEW-SWPBDETKSA-N
XLogP3.97
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine?
The IUPAC name of 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine (CID 159351437) is 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine.
What is the SMILES notation for 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine?
The canonical SMILES for 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine is Cc1cc(-c2ncn[nH]2)cc(OC(C)C)n1.NCC=O.[H]/N=C(\SC)c1cc(C)nc(OC(C)C)c1.
What is the InChIKey of 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine?
The InChIKey is LHJLWGAKBPHVEW-SWPBDETKSA-N. The full InChI is InChI=1S/C11H14N4O.C11H16N2OS.C2H5NO/c1-7(2)16-10-5-9(4-8(3)14-10)11-12-6-13-15-11;1-7(2)14-10-6-9(11(12)15-4)5-8(3)13-10;3-1-2-4/h4-7H,1-3H3,(H,12,13,15);5-7,12H,1-4H3;2H,1,3H2/b;12-11-;.
What are the key properties of 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine?
2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine has a molecular weight of 501.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;methyl 2-methyl-6-propan-2-yloxypyridine-4-carboximidothioate;2-methyl-6-propan-2-yloxy-4-(1H-1,2,4-triazol-5-yl)pyridine is sourced from PubChem (CID 159351437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).