2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide

C15H9Cl3N6O3 — CID 1129870

IUPAC2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl3N6O3/c16-9-5-11(17)14(12(18)6-9)19-13(25)7-23-21-15(20-22-23)8-1-3-10(4-2-8)24(26)27/h1-6H,7H2,(H,19,25)
InChIKeyGGDHTNRUVPTGSW-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.85
Rot. Bonds5

About 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide

2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 1129870) has the molecular formula C15H9Cl3N6O3 and a molecular weight of 427.64 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID1129870
Molecular FormulaC15H9Cl3N6O3
Molecular Weight427.64 g/mol
Exact Mass425.98
IUPAC Name2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl3N6O3/c16-9-5-11(17)14(12(18)6-9)19-13(25)7-23-21-15(20-22-23)8-1-3-10(4-2-8)24(26)27/h1-6H,7H2,(H,19,25)
InChIKeyGGDHTNRUVPTGSW-UHFFFAOYSA-N
XLogP3.85
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
N-(2,3-dimethylphenyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 1129858
N-(2-methoxy-5-nitrophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490095
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
N-(2,3-dimethyl-6-nitrophenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7465847
2-(5-phenyltetrazol-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 2491710
N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 3213442
N-(4-chloro-2-fluorophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 9355146

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide (CID 1129870) is 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide is O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is GGDHTNRUVPTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N6O3/c16-9-5-11(17)14(12(18)6-9)19-13(25)7-23-21-15(20-22-23)8-1-3-10(4-2-8)24(26)27/h1-6H,7H2,(H,19,25).
What are the key properties of 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 427.64 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 1129870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).