3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

C25H27ClFN9O3 — CID 3328771

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (PubChem CID 3328771) has the molecular formula C25H27ClFN9O3 and a molecular weight of 556.00 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• PubChem CID: 3328771
• Molecular Formula: C25H27ClFN9O3
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• SMILES: CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1ccc(OCc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C25H27ClFN9O3/c1-4-35(5-2)13-21-22(36(34-30-21)24-23(28)32-39-33-24)25(37)31-29-15(3)16-9-11-17(12-10-16)38-14-18-19(26)7-6-8-20(18)27/h6-12H,4-5,13-14H2,1-3H3,(H2,28,32)(H,31,37)
• InChIKey: UQLRMPRKEJAGSB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	3.60
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-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (CID 3328771) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1ccc(OCc2c(F)cccc2Cl)cc1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The InChIKey is UQLRMPRKEJAGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN9O3/c1-4-35(5-2)13-21-22(36(34-30-21)24-23(28)32-39-33-24)25(37)31-29-15(3)16-9-11-17(12-10-16)38-14-18-19(26)7-6-8-20(18)27/h6-12H,4-5,13-14H2,1-3H3,(H2,28,32)(H,31,37).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide has a molecular weight of 556.00 g/mol, XLogP of 3.60, 11 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-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is sourced from PubChem (CID 3328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).