1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide

C20H16Cl2N8O3 — CID 3528458

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
SMILESCOc1ccccc1C(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N8O3/c1-10(12-5-3-4-6-15(12)32-2)24-26-20(31)16-17(11-7-8-13(21)14(22)9-11)30(29-25-16)19-18(23)27-33-28-19/h3-9H,1-2H3,(H2,23,27)(H,26,31)
InChIKeyTZFDEDPVTBAHQM-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.37
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 3528458) has the molecular formula C20H16Cl2N8O3 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
PubChem CID3528458
Molecular FormulaC20H16Cl2N8O3
Molecular Weight487.31 g/mol
Exact Mass486.07
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
SMILESCOc1ccccc1C(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N8O3/c1-10(12-5-3-4-6-15(12)32-2)24-26-20(31)16-17(11-7-8-13(21)14(22)9-11)30(29-25-16)19-18(23)27-33-28-19/h3-9H,1-2H3,(H2,23,27)(H,26,31)
InChIKeyTZFDEDPVTBAHQM-UHFFFAOYSA-N
XLogP3.37
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.37
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)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 5027761
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 136752811
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084
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-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 3431024
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-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3725026
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)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135679772
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (CID 3528458) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is COc1ccccc1C(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?
The InChIKey is TZFDEDPVTBAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N8O3/c1-10(12-5-3-4-6-15(12)32-2)24-26-20(31)16-17(11-7-8-13(21)14(22)9-11)30(29-25-16)19-18(23)27-33-28-19/h3-9H,1-2H3,(H2,23,27)(H,26,31).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 487.31 g/mol, XLogP of 3.37, 6 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)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3528458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).