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

C13H12Cl2N6O4 — CID 3577689

IUPAC2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N6O4/c1-8(5-20-7-16-13(19-20)21(23)24)17-18-12(22)6-25-11-3-2-9(14)4-10(11)15/h2-4,7H,5-6H2,1H3,(H,18,22)
InChIKeyIBNOLHIRIYNPOY-UHFFFAOYSA-N
MW387.18 g/mol
LogP2.06
Rot. Bonds7

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

2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (PubChem CID 3577689) has the molecular formula C13H12Cl2N6O4 and a molecular weight of 387.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
PubChem CID3577689
Molecular FormulaC13H12Cl2N6O4
Molecular Weight387.18 g/mol
Exact Mass386.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N6O4/c1-8(5-20-7-16-13(19-20)21(23)24)17-18-12(22)6-25-11-3-2-9(14)4-10(11)15/h2-4,7H,5-6H2,1H3,(H,18,22)
InChIKeyIBNOLHIRIYNPOY-UHFFFAOYSA-N
XLogP2.06
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 52.06
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 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (CID 3577689) is 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is CC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The InChIKey is IBNOLHIRIYNPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6O4/c1-8(5-20-7-16-13(19-20)21(23)24)17-18-12(22)6-25-11-3-2-9(14)4-10(11)15/h2-4,7H,5-6H2,1H3,(H,18,22).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide has a molecular weight of 387.18 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 3577689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).