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

C21H16N8O2S — CID 3800184

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16N8O2S/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)23-25-21(30)17-18(16-7-4-10-32-16)29(28-24-17)20-19(22)26-31-27-20/h2-11H,1H3,(H2,22,26)(H,25,30)
InChIKeyJNFSUQJROWGCAX-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.27
Rot. Bonds5

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 3800184) has the molecular formula C21H16N8O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID3800184
Molecular FormulaC21H16N8O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16N8O2S/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)23-25-21(30)17-18(16-7-4-10-32-16)29(28-24-17)20-19(22)26-31-27-20/h2-11H,1H3,(H2,22,26)(H,25,30)
InChIKeyJNFSUQJROWGCAX-UHFFFAOYSA-N
XLogP3.27
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.27
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-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3878331
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide
CID 6102965
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide
CID 3824142
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 135484323
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
CID 6249438
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
CID 92844719
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3356118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide (CID 3800184) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc2ccccc2c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is JNFSUQJROWGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2S/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)23-25-21(30)17-18(16-7-4-10-32-16)29(28-24-17)20-19(22)26-31-27-20/h2-11H,1H3,(H2,22,26)(H,25,30).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.27, 5 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-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3800184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).