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

C20H17BrN8O3 — CID 3356118

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2c(C(=O)NN=C(C)c3ccc(Br)cc3)nnn2-c2nonc2N)c1
InChIInChI=1S/C20H17BrN8O3/c1-11(12-6-8-14(21)9-7-12)23-25-20(30)16-17(13-4-3-5-15(10-13)31-2)29(28-24-16)19-18(22)26-32-27-19/h3-10H,1-2H3,(H2,22,26)(H,25,30)
InChIKeyYBKOOHWJXPCNHP-UHFFFAOYSA-N
MW497.31 g/mol
LogP2.82
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 3356118) has the molecular formula C20H17BrN8O3 and a molecular weight of 497.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
PubChem CID3356118
Molecular FormulaC20H17BrN8O3
Molecular Weight497.31 g/mol
Exact Mass496.06
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2c(C(=O)NN=C(C)c3ccc(Br)cc3)nnn2-c2nonc2N)c1
InChIInChI=1S/C20H17BrN8O3/c1-11(12-6-8-14(21)9-7-12)23-25-20(30)16-17(13-4-3-5-15(10-13)31-2)29(28-24-16)19-18(22)26-32-27-19/h3-10H,1-2H3,(H2,22,26)(H,25,30)
InChIKeyYBKOOHWJXPCNHP-UHFFFAOYSA-N
XLogP2.82
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 52.82
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-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
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-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 5027761
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]triazole-4-carboxamide
CID 6035475
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846234
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
CID 3771279
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-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 2040838
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)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide
CID 5201648
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)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 136752811

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (CID 3356118) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-c2c(C(=O)NN=C(C)c3ccc(Br)cc3)nnn2-c2nonc2N)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is YBKOOHWJXPCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN8O3/c1-11(12-6-8-14(21)9-7-12)23-25-20(30)16-17(13-4-3-5-15(10-13)31-2)29(28-24-16)19-18(22)26-32-27-19/h3-10H,1-2H3,(H2,22,26)(H,25,30).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 497.31 g/mol, XLogP of 2.82, 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)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).