1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

C19H24N12O2 — CID 6263701

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (PubChem CID 6263701) has the molecular formula C19H24N12O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• PubChem CID: 6263701
• Molecular Formula: C19H24N12O2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• SMILES: CCN(CC)Cc1c(C(=O)N/N=C(/C)Cn2nnc3ccccc32)nnn1-c1nonc1N
• InChI: InChI=1S/C19H24N12O2/c1-4-29(5-2)11-15-16(23-28-31(15)18-17(20)25-33-26-18)19(32)24-21-12(3)10-30-14-9-7-6-8-13(14)22-27-30/h6-9H,4-5,10-11H2,1-3H3,(H2,20,25)(H,24,32)/b21-12-
• InChIKey: QLXRSUFBECUBJH-MTJSOVHGSA-N
• XLogP: 0.62
• TPSA: 171.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	0.62
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-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (CID 6263701) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is CCN(CC)Cc1c(C(=O)N/N=C(/C)Cn2nnc3ccccc32)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The InChIKey is QLXRSUFBECUBJH-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H24N12O2/c1-4-29(5-2)11-15-16(23-28-31(15)18-17(20)25-33-26-18)19(32)24-21-12(3)10-30-14-9-7-6-8-13(14)22-27-30/h6-9H,4-5,10-11H2,1-3H3,(H2,20,25)(H,24,32)/b21-12-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 0.62, 9 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-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is sourced from PubChem (CID 6263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).