1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide

C17H19N9O2 — CID 24789786

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
SMILESCN(C)Cc1c(C(=O)NN=C/C=C/c2ccccc2)nnn1-c1nonc1N
InChIInChI=1S/C17H19N9O2/c1-25(2)11-13-14(20-24-26(13)16-15(18)22-28-23-16)17(27)21-19-10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,22)(H,21,27)/b9-6+,19-10?
InChIKeyXAOTXJKNWFQEID-UAVYMXJMSA-N
MW381.40 g/mol
LogP0.72
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide (PubChem CID 24789786) has the molecular formula C17H19N9O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
PubChem CID24789786
Molecular FormulaC17H19N9O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
SMILESCN(C)Cc1c(C(=O)NN=C/C=C/c2ccccc2)nnn1-c1nonc1N
InChIInChI=1S/C17H19N9O2/c1-25(2)11-13-14(20-24-26(13)16-15(18)22-28-23-16)17(27)21-19-10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,22)(H,21,27)/b9-6+,19-10?
InChIKeyXAOTXJKNWFQEID-UAVYMXJMSA-N
XLogP0.72
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 50.72
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

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 6295135
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 5113482
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide
CID 5176922
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6886306
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)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 6382496
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-methoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 3286670
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 6889018
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)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2024271
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide
CID 4859911

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide (CID 24789786) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide is CN(C)Cc1c(C(=O)NN=C/C=C/c2ccccc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide?
The InChIKey is XAOTXJKNWFQEID-UAVYMXJMSA-N. The full InChI is InChI=1S/C17H19N9O2/c1-25(2)11-13-14(20-24-26(13)16-15(18)22-28-23-16)17(27)21-19-10-6-9-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,22)(H,21,27)/b9-6+,19-10?.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 0.72, 7 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-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide is sourced from PubChem (CID 24789786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).