1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

C15H18BrN9O2S — CID 3466666

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
SMILESCCN(CC)Cc1c(C(=O)NN=Cc2ccc(Br)s2)nnn1-c1nonc1N
InChIInChI=1S/C15H18BrN9O2S/c1-3-24(4-2)8-10-12(19-23-25(10)14-13(17)21-27-22-14)15(26)20-18-7-9-5-6-11(16)28-9/h5-7H,3-4,8H2,1-2H3,(H2,17,21)(H,20,26)
InChIKeyXOZBQWJKEMKOCQ-UHFFFAOYSA-N
MW468.34 g/mol
LogP1.66
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (PubChem CID 3466666) has the molecular formula C15H18BrN9O2S and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
PubChem CID3466666
Molecular FormulaC15H18BrN9O2S
Molecular Weight468.34 g/mol
Exact Mass467.05
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
SMILESCCN(CC)Cc1c(C(=O)NN=Cc2ccc(Br)s2)nnn1-c1nonc1N
InChIInChI=1S/C15H18BrN9O2S/c1-3-24(4-2)8-10-12(19-23-25(10)14-13(17)21-27-22-14)15(26)20-18-7-9-5-6-11(16)28-9/h5-7H,3-4,8H2,1-2H3,(H2,17,21)(H,20,26)
InChIKeyXOZBQWJKEMKOCQ-UHFFFAOYSA-N
XLogP1.66
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 51.66
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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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 136905077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-(diethylaminomethyl)triazole-4-carboxamide
CID 4989825
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3832316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
CID 3779749
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide
CID 4103764
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-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 135538884
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3284077
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500267
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 6056266
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 44726153
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (CID 3466666) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is CCN(CC)Cc1c(C(=O)NN=Cc2ccc(Br)s2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?
The InChIKey is XOZBQWJKEMKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN9O2S/c1-3-24(4-2)8-10-12(19-23-25(10)14-13(17)21-27-22-14)15(26)20-18-7-9-5-6-11(16)28-9/h5-7H,3-4,8H2,1-2H3,(H2,17,21)(H,20,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide has a molecular weight of 468.34 g/mol, XLogP of 1.66, 8 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-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is sourced from PubChem (CID 3466666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).