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

C17H14N8O4S — CID 6891854

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1O
InChIInChI=1S/C17H14N8O4S/c1-28-11-5-4-9(7-10(11)26)8-19-21-17(27)13-14(12-3-2-6-30-12)25(24-20-13)16-15(18)22-29-23-16/h2-8,26H,1H3,(H2,18,22)(H,21,27)/b19-8+
InChIKeyUFEPZHMXEMECIW-UFWORHAWSA-N
MW426.42 g/mol
LogP1.44
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 6891854) has the molecular formula C17H14N8O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID6891854
Molecular FormulaC17H14N8O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1O
InChIInChI=1S/C17H14N8O4S/c1-28-11-5-4-9(7-10(11)26)8-19-21-17(27)13-14(12-3-2-6-30-12)25(24-20-13)16-15(18)22-29-23-16/h2-8,26H,1H3,(H2,18,22)(H,21,27)/b19-8+
InChIKeyUFEPZHMXEMECIW-UFWORHAWSA-N
XLogP1.44
TPSA166.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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)-(2,5-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6255000
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 6891733
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-[(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)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6111421
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)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 135484318
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
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
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
[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6888528

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (CID 6891854) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1O.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is UFEPZHMXEMECIW-UFWORHAWSA-N. The full InChI is InChI=1S/C17H14N8O4S/c1-28-11-5-4-9(7-10(11)26)8-19-21-17(27)13-14(12-3-2-6-30-12)25(24-20-13)16-15(18)22-29-23-16/h2-8,26H,1H3,(H2,18,22)(H,21,27)/b19-8+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 6891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).