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

C19H16N8O3 — CID 6897171

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C19H16N8O3/c1-29-14-10-6-5-9-13(14)11-21-23-19(28)15-16(12-7-3-2-4-8-12)27(26-22-15)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+
InChIKeyZJBRFDOLQRVSHM-SRZZPIQSSA-N
MW404.39 g/mol
LogP1.67
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 6897171) has the molecular formula C19H16N8O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID6897171
Molecular FormulaC19H16N8O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C19H16N8O3/c1-29-14-10-6-5-9-13(14)11-21-23-19(28)15-16(12-7-3-2-4-8-12)27(26-22-15)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+
InChIKeyZJBRFDOLQRVSHM-SRZZPIQSSA-N
XLogP1.67
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 3657238
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6878278
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6159039
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6868629
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6868927
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)-N-[(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 5032175
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6253036
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6255000
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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846371

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 6897171) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is ZJBRFDOLQRVSHM-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16N8O3/c1-29-14-10-6-5-9-13(14)11-21-23-19(28)15-16(12-7-3-2-4-8-12)27(26-22-15)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 6897171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).