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

C12H13IN4O — CID 9419431

IUPACN-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc(I)n1
InChIInChI=1S/C12H13IN4O/c1-2-9-5-3-4-6-10(9)15-11(18)7-17-8-14-12(13)16-17/h3-6,8H,2,7H2,1H3,(H,15,18)
InChIKeyWTVMDFHMGATGEX-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.08
Rot. Bonds4

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

N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (PubChem CID 9419431) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
PubChem CID9419431
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC NameN-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc(I)n1
InChIInChI=1S/C12H13IN4O/c1-2-9-5-3-4-6-10(9)15-11(18)7-17-8-14-12(13)16-17/h3-6,8H,2,7H2,1H3,(H,15,18)
InChIKeyWTVMDFHMGATGEX-UHFFFAOYSA-N
XLogP2.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9419493
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9404002
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
N-(2-ethylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052659
N-(2-ethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469187
2-(benzylamino)-N-(2-ethylphenyl)acetamide
CID 766717
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
4-chloro-1-ethyl-N-(2-ethylphenyl)pyrazole-3-carboxamide
CID 35522358
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
N-(2-ethylphenyl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 5301595

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (CID 9419431) is N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is CCc1ccccc1NC(=O)Cn1cnc(I)n1.
What is the InChIKey of N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WTVMDFHMGATGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c1-2-9-5-3-4-6-10(9)15-11(18)7-17-8-14-12(13)16-17/h3-6,8H,2,7H2,1H3,(H,15,18).
What are the key properties of N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 356.17 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9419431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).