N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide

C19H17Cl3N4O2 — CID 60559768

IUPACN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)c1nc(-c2ccccc2NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C19H17Cl3N4O2/c1-10(2)18-24-19(26-25-18)11-5-3-4-6-15(11)23-17(27)9-28-16-8-13(21)12(20)7-14(16)22/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyIQNGXWZJTYELRL-UHFFFAOYSA-N
MW439.73 g/mol
LogP5.57
Rot. Bonds6

About N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 60559768) has the molecular formula C19H17Cl3N4O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID60559768
Molecular FormulaC19H17Cl3N4O2
Molecular Weight439.73 g/mol
Exact Mass438.04
IUPAC NameN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)c1nc(-c2ccccc2NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C19H17Cl3N4O2/c1-10(2)18-24-19(26-25-18)11-5-3-4-6-15(11)23-17(27)9-28-16-8-13(21)12(20)7-14(16)22/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyIQNGXWZJTYELRL-UHFFFAOYSA-N
XLogP5.57
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylphenoxy)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 55981359
N-(2-phenylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7929959
3-(2,4-dimethylphenoxy)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 55980333
N-(2-ethylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 5102467
2-(cyclopropylmethylamino)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide;hydrochloride
CID 119737134
(2S)-2-amino-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119296859
N-(2-iodophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 21212586
N-(2-cyanophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4511857
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 55981489
N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
CID 167839928
2-(2,4-dichlorophenoxy)-N-[2-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]phenyl]acetamide
CID 2198238
2-(2-chloro-5-methylphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7642804

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 60559768) is N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide is CC(C)c1nc(-c2ccccc2NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n[nH]1.
What is the InChIKey of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is IQNGXWZJTYELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2/c1-10(2)18-24-19(26-25-18)11-5-3-4-6-15(11)23-17(27)9-28-16-8-13(21)12(20)7-14(16)22/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 439.73 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 60559768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).