N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

C11H9Cl2N5O3 — CID 9420133

IUPACN-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2N5O3/c1-6-14-11(18(20)21)16-17(6)5-10(19)15-9-3-7(12)2-8(13)4-9/h2-4H,5H2,1H3,(H,15,19)
InChIKeyWORFZEBMHINWHK-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.44
Rot. Bonds4

About N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420133) has the molecular formula C11H9Cl2N5O3 and a molecular weight of 330.13 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420133
Molecular FormulaC11H9Cl2N5O3
Molecular Weight330.13 g/mol
Exact Mass329.01
IUPAC NameN-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2N5O3/c1-6-14-11(18(20)21)16-17(6)5-10(19)15-9-3-7(12)2-8(13)4-9/h2-4H,5H2,1H3,(H,15,19)
InChIKeyWORFZEBMHINWHK-UHFFFAOYSA-N
XLogP2.44
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
N-(3,5-dichlorophenyl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)acetamide
CID 9420853
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(3,5-dichloro-1,2,4-triazol-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 9420775
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
1-benzyl-5-methyl-3-nitro-1,2,4-triazole
CID 71946308
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 81369984
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420133) is N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1nc([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WORFZEBMHINWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N5O3/c1-6-14-11(18(20)21)16-17(6)5-10(19)15-9-3-7(12)2-8(13)4-9/h2-4H,5H2,1H3,(H,15,19).
What are the key properties of N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 330.13 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).