2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide

C11H13N5O — CID 110472728

IUPAC2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)Cc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-7-13-11(16-15-7)14-10(17)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3,(H2,13,14,15,16,17)
InChIKeyJFWHVFHMXQKOFR-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.88
Rot. Bonds3

About 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide

2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 110472728) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID110472728
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)Cc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-7-13-11(16-15-7)14-10(17)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3,(H2,13,14,15,16,17)
InChIKeyJFWHVFHMXQKOFR-UHFFFAOYSA-N
XLogP0.88
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
CID 113431532
2-(2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927640
2-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927542
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927587
N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110473163
2-(2-bromo-4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 167947878
2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927698
4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 102851939
2-(4-aminophenyl)-N-(4-methoxy-6-methylpyrimidin-2-yl)acetamide
CID 107600198
2-ethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927633
2-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927767
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (CID 110472728) is 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is Cc1nc(NC(=O)Cc2ccc(N)cc2)n[nH]1.
What is the InChIKey of 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is JFWHVFHMXQKOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-7-13-11(16-15-7)14-10(17)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 231.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 110472728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).