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

C12H13IN4O — CID 9404002

IUPACN-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(I)n2)cc1C
InChIInChI=1S/C12H13IN4O/c1-8-3-4-10(5-9(8)2)15-11(18)6-17-7-14-12(13)16-17/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyPMMSZLRAKYVVQK-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.14
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (PubChem CID 9404002) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
PubChem CID9404002
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC NameN-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(I)n2)cc1C
InChIInChI=1S/C12H13IN4O/c1-8-3-4-10(5-9(8)2)15-11(18)6-17-7-14-12(13)16-17/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyPMMSZLRAKYVVQK-UHFFFAOYSA-N
XLogP2.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.14
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

2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 114256852
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 729287
N-(3,4-dimethylphenyl)-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 20892314
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-(3,4-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 852114
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
CID 60911455
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
N-(2-chlorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9419493
N-(3,4-dimethylphenyl)-2-[7-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 11393876
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999660
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
4-chloro-N-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]benzamide
CID 46270563

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide (CID 9404002) is N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc(I)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is PMMSZLRAKYVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c1-8-3-4-10(5-9(8)2)15-11(18)6-17-7-14-12(13)16-17/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 356.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9404002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).