1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

C19H19N9O2S — CID 3832316

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 3832316) has the molecular formula C19H19N9O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 3832316
• Molecular Formula: C19H19N9O2S
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
• SMILES: Cc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1
• InChI: InChI=1S/C19H19N9O2S/c1-12-8-9-14(31-12)10-21-23-19(29)16-15(11-27(2)13-6-4-3-5-7-13)28(26-22-16)18-17(20)24-30-25-18/h3-10H,11H2,1-2H3,(H2,20,24)(H,23,29)
• InChIKey: XBQDVIQDNLZMQA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (CID 3832316) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is Cc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?

The InChIKey is XBQDVIQDNLZMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9O2S/c1-12-8-9-14(31-12)10-21-23-19(29)16-15(11-27(2)13-6-4-3-5-7-13)28(26-22-16)18-17(20)24-30-25-18/h3-10H,11H2,1-2H3,(H2,20,24)(H,23,29).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).