N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide

C12H11Cl2N5O2 — CID 136919721

IUPACN-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/C=N\OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N5O2/c13-10-2-1-9(3-11(10)14)5-21-18-7-16-12(20)4-19-8-15-6-17-19/h1-3,6-8H,4-5H2,(H,16,18,20)
InChIKeyJOZCTMCANLLRRV-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.86
Rot. Bonds6

About N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 136919721) has the molecular formula C12H11Cl2N5O2 and a molecular weight of 328.16 g/mol. Its IUPAC name is N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID136919721
Molecular FormulaC12H11Cl2N5O2
Molecular Weight328.16 g/mol
Exact Mass327.03
IUPAC NameN-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/C=N\OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N5O2/c13-10-2-1-9(3-11(10)14)5-21-18-7-16-12(20)4-19-8-15-6-17-19/h1-3,6-8H,4-5H2,(H,16,18,20)
InChIKeyJOZCTMCANLLRRV-UHFFFAOYSA-N
XLogP1.86
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 136919721) is N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/C=N\OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is JOZCTMCANLLRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O2/c13-10-2-1-9(3-11(10)14)5-21-18-7-16-12(20)4-19-8-15-6-17-19/h1-3,6-8H,4-5H2,(H,16,18,20).
What are the key properties of N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 328.16 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136919721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).