3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide

C21H19ClN8O4 — CID 3860363

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 3860363) has the molecular formula C21H19ClN8O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 3860363
• Molecular Formula: C21H19ClN8O4
• Molecular Weight: 482.89 g/mol
• Exact Mass: 482.12
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C21H19ClN8O4/c1-12-18(30(29-25-12)20-19(23)27-34-28-20)21(31)26-24-10-13-7-8-16(17(9-13)32-2)33-11-14-5-3-4-6-15(14)22/h3-10H,11H2,1-2H3,(H2,23,27)(H,26,31)
• InChIKey: ZWOJLLGOVJNZLL-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.89
LogP ≤ 5	2.55
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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 3860363) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The InChIKey is ZWOJLLGOVJNZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O4/c1-12-18(30(29-25-12)20-19(23)27-34-28-20)21(31)26-24-10-13-7-8-16(17(9-13)32-2)33-11-14-5-3-4-6-15(14)22/h3-10H,11H2,1-2H3,(H2,23,27)(H,26,31).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 3860363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).