2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

C11H10IN5O4 — CID 9404045

IUPAC2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc(I)n1
InChIInChI=1S/C11H10IN5O4/c1-21-9-4-7(17(19)20)2-3-8(9)14-10(18)5-16-6-13-11(12)15-16/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyHVUKLXKMYMBUDF-UHFFFAOYSA-N
MW403.14 g/mol
LogP1.44
Rot. Bonds5

About 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 9404045) has the molecular formula C11H10IN5O4 and a molecular weight of 403.14 g/mol. Its IUPAC name is 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID9404045
Molecular FormulaC11H10IN5O4
Molecular Weight403.14 g/mol
Exact Mass402.98
IUPAC Name2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc(I)n1
InChIInChI=1S/C11H10IN5O4/c1-21-9-4-7(17(19)20)2-3-8(9)14-10(18)5-16-6-13-11(12)15-16/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyHVUKLXKMYMBUDF-UHFFFAOYSA-N
XLogP1.44
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2957350
1-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 17374362
(2R)-2-amino-N-[3-methoxy-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide
CID 117800438
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111025
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(4-chloro-2,5-dimethoxyphenyl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 749664
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749665
N-(3-methoxy-5-nitrophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1601531
N-{3-nitro-5-phenoxyphenyl}-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 3111027
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1235241

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 9404045) is 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc(I)n1.
What is the InChIKey of 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is HVUKLXKMYMBUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN5O4/c1-21-9-4-7(17(19)20)2-3-8(9)14-10(18)5-16-6-13-11(12)15-16/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 403.14 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 9404045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).