3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride

C18H24ClN9O2 — CID 45053862

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride
SMILESCCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(C)cc1.Cl
InChIInChI=1S/C18H23N9O2.ClH/c1-4-26(5-2)11-14-15(27(25-21-14)17-16(19)23-29-24-17)18(28)22-20-10-13-8-6-12(3)7-9-13;/h6-10H,4-5,11H2,1-3H3,(H2,19,23)(H,22,28);1H/b20-10+;
InChIKeyJSZPSIUWJXLIBJ-XZISABOOSA-N
MW433.90 g/mol
LogP1.57
Rot. Bonds8

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride (PubChem CID 45053862) has the molecular formula C18H24ClN9O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride
PubChem CID45053862
Molecular FormulaC18H24ClN9O2
Molecular Weight433.90 g/mol
Exact Mass433.17
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride
SMILESCCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(C)cc1.Cl
InChIInChI=1S/C18H23N9O2.ClH/c1-4-26(5-2)11-14-15(27(25-21-14)17-16(19)23-29-24-17)18(28)22-20-10-13-8-6-12(3)7-9-13;/h6-10H,4-5,11H2,1-3H3,(H2,19,23)(H,22,28);1H/b20-10+;
InChIKeyJSZPSIUWJXLIBJ-XZISABOOSA-N
XLogP1.57
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 51.57
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-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 44726783
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 44726153
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 44726497
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 44726943
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45053896
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3328772
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,4-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 4695559
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 5076014
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 6074690
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 6056266

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride (CID 45053862) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride is CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(C)cc1.Cl.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride?
The InChIKey is JSZPSIUWJXLIBJ-XZISABOOSA-N. The full InChI is InChI=1S/C18H23N9O2.ClH/c1-4-26(5-2)11-14-15(27(25-21-14)17-16(19)23-29-24-17)18(28)22-20-10-13-8-6-12(3)7-9-13;/h6-10H,4-5,11H2,1-3H3,(H2,19,23)(H,22,28);1H/b20-10+;.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride has a molecular weight of 433.90 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45053862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).