2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

C17H21N7O4 — CID 74221680

IUPAC2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)/C(Cn1cncn1)=N/OCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O4/c1-17(2,3)15(9-23-12-18-11-20-23)22-28-10-16(25)21-19-8-13-6-4-5-7-14(13)24(26)27/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)/b19-8+,22-15+
InChIKeyWCSISVWNEJFAAU-AGNNKGLZSA-N
MW387.40 g/mol
LogP1.76
Rot. Bonds8

About 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 74221680) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID74221680
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCC(C)(C)/C(Cn1cncn1)=N/OCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O4/c1-17(2,3)15(9-23-12-18-11-20-23)22-28-10-16(25)21-19-8-13-6-4-5-7-14(13)24(26)27/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)/b19-8+,22-15+
InChIKeyWCSISVWNEJFAAU-AGNNKGLZSA-N
XLogP1.76
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424345
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
2-(2-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 958366

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (CID 74221680) is 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is CC(C)(C)/C(Cn1cncn1)=N/OCC(=O)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is WCSISVWNEJFAAU-AGNNKGLZSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-17(2,3)15(9-23-12-18-11-20-23)22-28-10-16(25)21-19-8-13-6-4-5-7-14(13)24(26)27/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)/b19-8+,22-15+.
What are the key properties of 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 387.40 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 74221680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).