2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide

C17H10Cl4N4O — CID 44571484

IUPAC2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide
SMILESC=NC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl4N4O/c1-22-15(26)8-25-17(12-5-3-10(19)7-14(12)21)16(23-24-25)11-4-2-9(18)6-13(11)20/h2-7H,1,8H2
InChIKeyZVWCQZLVXXLSDF-UHFFFAOYSA-N
MW428.11 g/mol
LogP5.45
Rot. Bonds4

About 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide

2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide (PubChem CID 44571484) has the molecular formula C17H10Cl4N4O and a molecular weight of 428.11 g/mol. Its IUPAC name is 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide.

Molecular Properties

Compound Name2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide
PubChem CID44571484
Molecular FormulaC17H10Cl4N4O
Molecular Weight428.11 g/mol
Exact Mass425.96
IUPAC Name2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide
SMILESC=NC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl4N4O/c1-22-15(26)8-25-17(12-5-3-10(19)7-14(12)21)16(23-24-25)11-4-2-9(18)6-13(11)20/h2-7H,1,8H2
InChIKeyZVWCQZLVXXLSDF-UHFFFAOYSA-N
XLogP5.45
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.11
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(4-fluorobenzyl)acetamide
CID 44571565
N-benzyl-2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetamide
CID 25194977
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2-fluorobenzyl)acetamide
CID 25194999
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-1-(piperidin-1-yl)ethanone
CID 44571487
N-benzyl-2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetamide
CID 44571527
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-cyclohexylacetamide
CID 44571528
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(3-fluorobenzyl)acetamide
CID 44571567
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2-chlorobenzyl)acetamide
CID 44571641
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(4-chlorobenzyl)acetamide
CID 44571642
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-phenylacetamide
CID 44571692
Butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]acetate
CID 44571428
Butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
CID 44572043

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide?
The IUPAC name of 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide (CID 44571484) is 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide.
What is the SMILES notation for 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide?
The canonical SMILES for 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide is C=NC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide?
The InChIKey is ZVWCQZLVXXLSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl4N4O/c1-22-15(26)8-25-17(12-5-3-10(19)7-14(12)21)16(23-24-25)11-4-2-9(18)6-13(11)20/h2-7H,1,8H2.
What are the key properties of 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide?
2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide has a molecular weight of 428.11 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide is sourced from PubChem (CID 44571484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).