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

C11H12IN5O — CID 114256852

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(N)n2)cc1I
InChIInChI=1S/C11H12IN5O/c1-7-2-3-8(4-9(7)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H2,13,16)(H,15,18)
InChIKeyPMUZSQLPHZCMBW-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.41
Rot. Bonds3

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

2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide (PubChem CID 114256852) has the molecular formula C11H12IN5O and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide
PubChem CID114256852
Molecular FormulaC11H12IN5O
Molecular Weight357.16 g/mol
Exact Mass357.01
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(N)n2)cc1I
InChIInChI=1S/C11H12IN5O/c1-7-2-3-8(4-9(7)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H2,13,16)(H,15,18)
InChIKeyPMUZSQLPHZCMBW-UHFFFAOYSA-N
XLogP1.41
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)acetamide
CID 60911455
N-(3,4-dimethylphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9404002
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 60911192
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
CID 113451838
2-(3-amino-1,2,4-triazol-1-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 54902129
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 60911842
2-(3-amino-1,2,4-triazol-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 61016205
2-(3-amino-1,2,4-triazol-1-yl)-N-thiophen-3-ylacetamide
CID 66352507
N-(3-iodo-4-methylphenyl)-3-sulfanylpropanamide
CID 130498316
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 54901711
2-(4-aminopyrazol-1-yl)-N-(4-bromo-3-iodophenyl)acetamide
CID 114258348
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide (CID 114256852) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc(N)n2)cc1I.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The InChIKey is PMUZSQLPHZCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O/c1-7-2-3-8(4-9(7)12)15-10(18)5-17-6-14-11(13)16-17/h2-4,6H,5H2,1H3,(H2,13,16)(H,15,18).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide has a molecular weight of 357.16 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide is sourced from PubChem (CID 114256852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).