N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C20H16N6O3 — CID 3258143

IUPACN-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(N=Cc1c2ccccc2cc2ccccc12)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C20H16N6O3/c1-24(19(27)12-25-13-21-20(23-25)26(28)29)22-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18/h2-11,13H,12H2,1H3
InChIKeyUMYQPYYSUPNVSK-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.99
Rot. Bonds5

About N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 3258143) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID3258143
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC NameN-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(N=Cc1c2ccccc2cc2ccccc12)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C20H16N6O3/c1-24(19(27)12-25-13-21-20(23-25)26(28)29)22-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18/h2-11,13H,12H2,1H3
InChIKeyUMYQPYYSUPNVSK-UHFFFAOYSA-N
XLogP2.99
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 23934107
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
CID 47058524
N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
CID 87019889
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 3258143) is N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CN(N=Cc1c2ccccc2cc2ccccc12)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is UMYQPYYSUPNVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-24(19(27)12-25-13-21-20(23-25)26(28)29)22-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18/h2-11,13H,12H2,1H3.
What are the key properties of N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 388.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3258143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).