1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide

C17H20N8O3 — CID 2042790

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NN=Cc2ccccc2OCC)nnn1-c1nonc1N
InChIInChI=1S/C17H20N8O3/c1-3-7-12-14(20-24-25(12)16-15(18)22-28-23-16)17(26)21-19-10-11-8-5-6-9-13(11)27-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,18,22)(H,21,26)
InChIKeyUIRPCHVQJWWUFG-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.35
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 2042790) has the molecular formula C17H20N8O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
PubChem CID2042790
Molecular FormulaC17H20N8O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NN=Cc2ccccc2OCC)nnn1-c1nonc1N
InChIInChI=1S/C17H20N8O3/c1-3-7-12-14(20-24-25(12)16-15(18)22-28-23-16)17(26)21-19-10-11-8-5-6-9-13(11)27-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,18,22)(H,21,26)
InChIKeyUIRPCHVQJWWUFG-UHFFFAOYSA-N
XLogP1.35
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.35
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-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 2045316
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2042125
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
CID 4211395
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2045742
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 135606501
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide (CID 2042790) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NN=Cc2ccccc2OCC)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The InChIKey is UIRPCHVQJWWUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3/c1-3-7-12-14(20-24-25(12)16-15(18)22-28-23-16)17(26)21-19-10-11-8-5-6-9-13(11)27-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 1.35, 8 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-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 2042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).