1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide

C16H13N9O2S — CID 3878331

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccncc1
InChIInChI=1S/C16H13N9O2S/c1-9(10-4-6-18-7-5-10)19-21-16(26)12-13(11-3-2-8-28-11)25(24-20-12)15-14(17)22-27-23-15/h2-8H,1H3,(H2,17,22)(H,21,26)
InChIKeyHOMFRNGMMJLIIJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 3878331) has the molecular formula C16H13N9O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID3878331
Molecular FormulaC16H13N9O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccncc1
InChIInChI=1S/C16H13N9O2S/c1-9(10-4-6-18-7-5-10)19-21-16(26)12-13(11-3-2-8-28-11)25(24-20-12)15-14(17)22-27-23-15/h2-8H,1H3,(H2,17,22)(H,21,26)
InChIKeyHOMFRNGMMJLIIJ-UHFFFAOYSA-N
XLogP1.51
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide (CID 3878331) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccncc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is HOMFRNGMMJLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N9O2S/c1-9(10-4-6-18-7-5-10)19-21-16(26)12-13(11-3-2-8-28-11)25(24-20-12)15-14(17)22-27-23-15/h2-8H,1H3,(H2,17,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 1.51, 5 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-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3878331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).