[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

C17H20N9O2+ — CID 6295135

IUPAC[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(C(=O)N/N=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)/p+1/b9-6+,19-10-
InChIKeyXAOTXJKNWFQEID-CAMSTOTOSA-O
MW382.41 g/mol
LogP-0.69
Rot. Bonds7

About [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium (PubChem CID 6295135) has the molecular formula C17H20N9O2+ and a molecular weight of 382.41 g/mol. Its IUPAC name is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
PubChem CID6295135
Molecular FormulaC17H20N9O2+
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(C(=O)N/N=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)/p+1/b9-6+,19-10-
InChIKeyXAOTXJKNWFQEID-CAMSTOTOSA-O
XLogP-0.69
TPSA141.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786
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
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 135659359
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 4685702
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium
CID 4103942
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6074335
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)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?
The IUPAC name of [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) is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.
What is the SMILES notation for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?
The canonical SMILES for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is C[NH+](C)Cc1c(C(=O)N/N=C\C=C\c2ccccc2)nnn1-c1nonc1N.
What is the InChIKey of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?
The InChIKey is XAOTXJKNWFQEID-CAMSTOTOSA-O. 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)/p+1/b9-6+,19-10-.
What are the key properties of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium has a molecular weight of 382.41 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is sourced from PubChem (CID 6295135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).