1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide

C15H15N9O4 — CID 3514609

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 3514609) has the molecular formula C15H15N9O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 3514609
• Molecular Formula: C15H15N9O4
• Molecular Weight: 385.34 g/mol
• Exact Mass: 385.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: Cc1c(C(=O)NN=Cc2ccc(OCC(N)=O)cc2)nnn1-c1nonc1N
• InChI: InChI=1S/C15H15N9O4/c1-8-12(19-23-24(8)14-13(17)21-28-22-14)15(26)20-18-6-9-2-4-10(5-3-9)27-7-11(16)25/h2-6H,7H2,1H3,(H2,16,25)(H2,17,21)(H,20,26)
• InChIKey: SLTIFHUOKCEBGZ-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 189.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.34
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	3
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)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 3514609) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NN=Cc2ccc(OCC(N)=O)cc2)nnn1-c1nonc1N.

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

The InChIKey is SLTIFHUOKCEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9O4/c1-8-12(19-23-24(8)14-13(17)21-28-22-14)15(26)20-18-6-9-2-4-10(5-3-9)27-7-11(16)25/h2-6H,7H2,1H3,(H2,16,25)(H2,17,21)(H,20,26).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 385.34 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 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)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 3514609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).