N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide

C13H11Cl3N6O4 — CID 6062363

IUPACN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N6O4/c1-7(4-21-6-17-13(20-21)22(24)25)18-19-11(23)5-26-12-9(15)2-8(14)3-10(12)16/h2-3,6H,4-5H2,1H3,(H,19,23)/b18-7+
InChIKeyCYRFHNRSAQGCCE-CNHKJKLMSA-N
MW421.63 g/mol
LogP2.72
Rot. Bonds7

About N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide

N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 6062363) has the molecular formula C13H11Cl3N6O4 and a molecular weight of 421.63 g/mol. Its IUPAC name is N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
PubChem CID6062363
Molecular FormulaC13H11Cl3N6O4
Molecular Weight421.63 g/mol
Exact Mass419.99
IUPAC NameN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N6O4/c1-7(4-21-6-17-13(20-21)22(24)25)18-19-11(23)5-26-12-9(15)2-8(14)3-10(12)16/h2-3,6H,4-5H2,1H3,(H,19,23)/b18-7+
InChIKeyCYRFHNRSAQGCCE-CNHKJKLMSA-N
XLogP2.72
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 52.72
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-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide (CID 6062363) is N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The InChIKey is CYRFHNRSAQGCCE-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H11Cl3N6O4/c1-7(4-21-6-17-13(20-21)22(24)25)18-19-11(23)5-26-12-9(15)2-8(14)3-10(12)16/h2-3,6H,4-5H2,1H3,(H,19,23)/b18-7+.
What are the key properties of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 421.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 6062363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).