N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H11BrN6O4 — CID 5454052

IUPACN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN6O4/c1-23-10-3-2-9(13)4-8(10)5-15-16-11(20)6-18-7-14-12(17-18)19(21)22/h2-5,7H,6H2,1H3,(H,16,20)/b15-5-
InChIKeyPEIIBBCTYLYFKD-WCSRMQSCSA-N
MW383.16 g/mol
LogP1.11
Rot. Bonds6

About N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 5454052) has the molecular formula C12H11BrN6O4 and a molecular weight of 383.16 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID5454052
Molecular FormulaC12H11BrN6O4
Molecular Weight383.16 g/mol
Exact Mass382.00
IUPAC NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN6O4/c1-23-10-3-2-9(13)4-8(10)5-15-16-11(20)6-18-7-14-12(17-18)19(21)22/h2-5,7H,6H2,1H3,(H,16,20)/b15-5-
InChIKeyPEIIBBCTYLYFKD-WCSRMQSCSA-N
XLogP1.11
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 51.11
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-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 5454052) is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1ccc(Br)cc1/C=N\NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is PEIIBBCTYLYFKD-WCSRMQSCSA-N. The full InChI is InChI=1S/C12H11BrN6O4/c1-23-10-3-2-9(13)4-8(10)5-15-16-11(20)6-18-7-14-12(17-18)19(21)22/h2-5,7H,6H2,1H3,(H,16,20)/b15-5-.
What are the key properties of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 383.16 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).