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

C17H14N8O3S — CID 3657238

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1
InChIInChI=1S/C17H14N8O3S/c1-27-11-6-3-2-5-10(11)9-19-21-17(26)13-14(12-7-4-8-29-12)25(24-20-13)16-15(18)22-28-23-16/h2-9H,1H3,(H2,18,22)(H,21,26)
InChIKeyAKGBABYEZUSWFO-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.73
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 3657238) has the molecular formula C17H14N8O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID3657238
Molecular FormulaC17H14N8O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1
InChIInChI=1S/C17H14N8O3S/c1-27-11-6-3-2-5-10(11)9-19-21-17(26)13-14(12-7-4-8-29-12)25(24-20-13)16-15(18)22-28-23-16/h2-9H,1H3,(H2,18,22)(H,21,26)
InChIKeyAKGBABYEZUSWFO-UHFFFAOYSA-N
XLogP1.73
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
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
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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6891854
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)-(2,4-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-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6868927
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (CID 3657238) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is COc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is AKGBABYEZUSWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O3S/c1-27-11-6-3-2-5-10(11)9-19-21-17(26)13-14(12-7-4-8-29-12)25(24-20-13)16-15(18)22-28-23-16/h2-9H,1H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3657238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).