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

C18H16N8O4S — CID 6253036

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c(OC)c1
InChIInChI=1S/C18H16N8O4S/c1-28-11-6-5-10(12(8-11)29-2)9-20-22-18(27)14-15(13-4-3-7-31-13)26(25-21-14)17-16(19)23-30-24-17/h3-9H,1-2H3,(H2,19,23)(H,22,27)/b20-9-
InChIKeyMIXUSGWWLKVRAC-UKWGHVSLSA-N
MW440.45 g/mol
LogP1.74
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 6253036) has the molecular formula C18H16N8O4S and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID6253036
Molecular FormulaC18H16N8O4S
Molecular Weight440.45 g/mol
Exact Mass440.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c(OC)c1
InChIInChI=1S/C18H16N8O4S/c1-28-11-6-5-10(12(8-11)29-2)9-20-22-18(27)14-15(13-4-3-7-31-13)26(25-21-14)17-16(19)23-30-24-17/h3-9H,1-2H3,(H2,19,23)(H,22,27)/b20-9-
InChIKeyMIXUSGWWLKVRAC-UKWGHVSLSA-N
XLogP1.74
TPSA155.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
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-[(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 5032175
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-[(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-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6891854
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-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 135630431
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-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6111421
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide
CID 6064850
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846234

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (CID 6253036) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is COc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c(OC)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is MIXUSGWWLKVRAC-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H16N8O4S/c1-28-11-6-5-10(12(8-11)29-2)9-20-22-18(27)14-15(13-4-3-7-31-13)26(25-21-14)17-16(19)23-30-24-17/h3-9H,1-2H3,(H2,19,23)(H,22,27)/b20-9-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 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-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 6253036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).