1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

C18H12BrFN8O2 — CID 5007724

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)cc2F)c1-c1ccccc1
InChIInChI=1S/C18H12BrFN8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)14-15(10-4-2-1-3-5-10)28(27-23-14)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29)
InChIKeyVQOIBZFHHBWNSS-UHFFFAOYSA-N
MW471.25 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 5007724) has the molecular formula C18H12BrFN8O2 and a molecular weight of 471.25 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID5007724
Molecular FormulaC18H12BrFN8O2
Molecular Weight471.25 g/mol
Exact Mass470.03
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)cc2F)c1-c1ccccc1
InChIInChI=1S/C18H12BrFN8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)14-15(10-4-2-1-3-5-10)28(27-23-14)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29)
InChIKeyVQOIBZFHHBWNSS-UHFFFAOYSA-N
XLogP2.57
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 45105564
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5436107
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135628285
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846234
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135650773
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 135630423
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135630418
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 5007724) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)cc2F)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is VQOIBZFHHBWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)14-15(10-4-2-1-3-5-10)28(27-23-14)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 471.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 5007724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).