2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide

C17H15ClN4O3 — CID 39890234

IUPAC2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)c(O)c1
InChIInChI=1S/C17H15ClN4O3/c1-11-2-4-13(15(23)6-11)21-17(24)8-25-16-5-3-12(18)7-14(16)22-9-19-20-10-22/h2-7,9-10,23H,8H2,1H3,(H,21,24)
InChIKeyXCFKUESWDVXZPH-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide

2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide (PubChem CID 39890234) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide
PubChem CID39890234
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)c(O)c1
InChIInChI=1S/C17H15ClN4O3/c1-11-2-4-13(15(23)6-11)21-17(24)8-25-16-5-3-12(18)7-14(16)22-9-19-20-10-22/h2-7,9-10,23H,8H2,1H3,(H,21,24)
InChIKeyXCFKUESWDVXZPH-UHFFFAOYSA-N
XLogP2.95
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890141
N-(2-hydroxy-5-propan-2-ylphenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890185
2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46366675
2-(4-chloro-2-methylphenoxy)-N-(2-chloro-4-methylphenyl)acetamide
CID 7926730
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9370222
N-(4-chloro-2-methylphenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 2627654
2-(4-chloro-2-methylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 923084
2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 46366653
2-(2-acetyl-4-chlorophenoxy)-N-(2-chloro-4-methylphenyl)acetamide
CID 7167790
N-(2-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 29045302
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 2452642
N-(2,5-dichlorophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 35987064

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide (CID 39890234) is 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)c(O)c1.
What is the InChIKey of 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide?
The InChIKey is XCFKUESWDVXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-11-2-4-13(15(23)6-11)21-17(24)8-25-16-5-3-12(18)7-14(16)22-9-19-20-10-22/h2-7,9-10,23H,8H2,1H3,(H,21,24).
What are the key properties of 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide?
2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide has a molecular weight of 358.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-hydroxy-4-methylphenyl)acetamide is sourced from PubChem (CID 39890234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).