1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide

C17H18Cl2N9O3+ — CID 4155387

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2cccc(Cl)c2Cl)c1C[NH+]1CCOCC1
InChIInChI=1S/C17H17Cl2N9O3/c18-11-3-1-2-10(13(11)19)8-21-23-17(29)14-12(9-27-4-6-30-7-5-27)28(26-22-14)16-15(20)24-31-25-16/h1-3,8H,4-7,9H2,(H2,20,24)(H,23,29)/p+1
InChIKeyVOJIRSXTDBJIRS-UHFFFAOYSA-O
MW467.30 g/mol
LogP-0.28
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide (PubChem CID 4155387) has the molecular formula C17H18Cl2N9O3+ and a molecular weight of 467.30 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
PubChem CID4155387
Molecular FormulaC17H18Cl2N9O3+
Molecular Weight467.30 g/mol
Exact Mass466.09
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2cccc(Cl)c2Cl)c1C[NH+]1CCOCC1
InChIInChI=1S/C17H17Cl2N9O3/c18-11-3-1-2-10(13(11)19)8-21-23-17(29)14-12(9-27-4-6-30-7-5-27)28(26-22-14)16-15(20)24-31-25-16/h1-3,8H,4-7,9H2,(H2,20,24)(H,23,29)/p+1
InChIKeyVOJIRSXTDBJIRS-UHFFFAOYSA-O
XLogP-0.28
TPSA150.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
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-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92969189
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
CID 4617602
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 3677150
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
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)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
CID 4211395
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
CID 2047083
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
CID 1249452
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6886194

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide (CID 4155387) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(Cl)c2Cl)c1C[NH+]1CCOCC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is VOJIRSXTDBJIRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N9O3/c18-11-3-1-2-10(13(11)19)8-21-23-17(29)14-12(9-27-4-6-30-7-5-27)28(26-22-14)16-15(20)24-31-25-16/h1-3,8H,4-7,9H2,(H2,20,24)(H,23,29)/p+1.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 467.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 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-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 4155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).