4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C21H22N8O2 — CID 125115170

IUPAC4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1nn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H22N8O2/c22-20-19(27-31-28-20)21(30)24-12-11-23-13-17-18(16-9-5-2-6-10-16)26-29(25-17)14-15-7-3-1-4-8-15/h1-10,23H,11-14H2,(H2,22,28)(H,24,30)
InChIKeyZJHBZYDQBRMHFV-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.48
Rot. Bonds9

About 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 125115170) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID125115170
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1nn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H22N8O2/c22-20-19(27-31-28-20)21(30)24-12-11-23-13-17-18(16-9-5-2-6-10-16)26-29(25-17)14-15-7-3-1-4-8-15/h1-10,23H,11-14H2,(H2,22,28)(H,24,30)
InChIKeyZJHBZYDQBRMHFV-UHFFFAOYSA-N
XLogP1.48
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 125115170) is 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1nn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ZJHBZYDQBRMHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c22-20-19(27-31-28-20)21(30)24-12-11-23-13-17-18(16-9-5-2-6-10-16)26-29(25-17)14-15-7-3-1-4-8-15/h1-10,23H,11-14H2,(H2,22,28)(H,24,30).
What are the key properties of 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 125115170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).