2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide

C16H22ClN5O2 — CID 43832906

IUPAC2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)Cc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O2/c1-22(2)9-3-8-18-16(23)10-14-19-15(21-20-14)11-24-13-6-4-12(17)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyGPPRZDUFYKSQCI-UHFFFAOYSA-N
MW351.84 g/mol
LogP1.65
Rot. Bonds9

About 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 43832906) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID43832906
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)Cc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O2/c1-22(2)9-3-8-18-16(23)10-14-19-15(21-20-14)11-24-13-6-4-12(17)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyGPPRZDUFYKSQCI-UHFFFAOYSA-N
XLogP1.65
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43832908
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
CID 61278331
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 71703964
N-[2-[acetyl-[3-(dimethylamino)propyl]amino]ethyl]-2-(4-chlorophenoxy)acetamide
CID 113053780
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide
CID 55961282
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890
3-(2,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-1H-pyrazole-5-carboxamide
CID 19510028
N-[3-(dimethylamino)propyl]-2-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 43833127
2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide
CID 43860115
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 43832906) is 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)Cc1n[nH]c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is GPPRZDUFYKSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-22(2)9-3-8-18-16(23)10-14-19-15(21-20-14)11-24-13-6-4-12(17)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 351.84 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 43832906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).