N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H12N6O4 — CID 4028550

IUPACN-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccccc1C=NNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O4/c1-22-10-5-3-2-4-9(10)6-14-15-11(19)7-17-8-13-12(16-17)18(20)21/h2-6,8H,7H2,1H3,(H,15,19)
InChIKeyOQCZJUXQKCXTJG-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.35
Rot. Bonds6

About N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 4028550) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID4028550
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC NameN-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccccc1C=NNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O4/c1-22-10-5-3-2-4-9(10)6-14-15-11(19)7-17-8-13-12(16-17)18(20)21/h2-6,8H,7H2,1H3,(H,15,19)
InChIKeyOQCZJUXQKCXTJG-UHFFFAOYSA-N
XLogP0.35
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 4028550) is N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1ccccc1C=NNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is OQCZJUXQKCXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-22-10-5-3-2-4-9(10)6-14-15-11(19)7-17-8-13-12(16-17)18(20)21/h2-6,8H,7H2,1H3,(H,15,19).
What are the key properties of N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 304.27 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 4028550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).