1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide

C23H23N9O6 — CID 3394767

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide (PubChem CID 3394767) has the molecular formula C23H23N9O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
• PubChem CID: 3394767
• Molecular Formula: C23H23N9O6
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCC(N)=O
• InChI: InChI=1S/C23H23N9O6/c1-2-35-18-10-14(8-9-17(18)37-13-19(24)33)11-26-28-23(34)20-16(12-36-15-6-4-3-5-7-15)32(31-27-20)22-21(25)29-38-30-22/h3-11H,2,12-13H2,1H3,(H2,24,33)(H2,25,29)(H,28,34)
• InChIKey: QPFCRRWXBQKJEH-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 207.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
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-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide (CID 3394767) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide is CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCC(N)=O.

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

The InChIKey is QPFCRRWXBQKJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O6/c1-2-35-18-10-14(8-9-17(18)37-13-19(24)33)11-26-28-23(34)20-16(12-36-15-6-4-3-5-7-15)32(31-27-20)22-21(25)29-38-30-22/h3-11H,2,12-13H2,1H3,(H2,24,33)(H2,25,29)(H,28,34).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide has a molecular weight of 521.49 g/mol, XLogP of 0.84, 12 rotatable bonds, 3 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-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 3394767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).