1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

C19H23N9O5 — CID 3677150

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 3677150) has the molecular formula C19H23N9O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3677150
• Molecular Formula: C19H23N9O5
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC
• InChI: InChI=1S/C19H23N9O5/c1-30-14-5-3-4-12(16(14)31-2)10-21-23-19(29)15-13(11-27-6-8-32-9-7-27)28(26-22-15)18-17(20)24-33-25-18/h3-5,10H,6-9,11H2,1-2H3,(H2,20,24)(H,23,29)
• InChIKey: ACTGXXVLGWCHKY-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 3677150) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC.

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

The InChIKey is ACTGXXVLGWCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O5/c1-30-14-5-3-4-12(16(14)31-2)10-21-23-19(29)15-13(11-27-6-8-32-9-7-27)28(26-22-15)18-17(20)24-33-25-18/h3-5,10H,6-9,11H2,1-2H3,(H2,20,24)(H,23,29).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 457.45 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3677150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).