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

C18H13FN8O2 — CID 5436107

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C18H13FN8O2/c19-13-8-4-5-11(9-13)10-21-23-18(28)14-15(12-6-2-1-3-7-12)27(26-22-14)17-16(20)24-29-25-17/h1-10H,(H2,20,24)(H,23,28)/b21-10-
InChIKeySJVDVZDLXBWSKJ-FBHDLOMBSA-N
MW392.35 g/mol
LogP1.80
Rot. Bonds5

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 5436107) has the molecular formula C18H13FN8O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID5436107
Molecular FormulaC18H13FN8O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C18H13FN8O2/c19-13-8-4-5-11(9-13)10-21-23-18(28)14-15(12-6-2-1-3-7-12)27(26-22-14)17-16(20)24-29-25-17/h1-10H,(H2,20,24)(H,23,28)/b21-10-
InChIKeySJVDVZDLXBWSKJ-FBHDLOMBSA-N
XLogP1.80
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.80
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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135650773
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5007724
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)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6878145
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)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
CID 3720863
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6111421
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-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3556469
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 6886019
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide
CID 46495264

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 5436107) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is SJVDVZDLXBWSKJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H13FN8O2/c19-13-8-4-5-11(9-13)10-21-23-18(28)14-15(12-6-2-1-3-7-12)27(26-22-14)17-16(20)24-29-25-17/h1-10H,(H2,20,24)(H,23,28)/b21-10-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 392.35 g/mol, XLogP of 1.80, 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-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 5436107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).