2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide

C17H22ClN5O4S — CID 4793118

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide
SMILESCOCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H22ClN5O4S/c1-23-14(10-27-13-6-4-12(18)5-7-13)21-22-17(23)28-11-15(24)20-16(25)19-8-3-9-26-2/h4-7H,3,8-11H2,1-2H3,(H2,19,20,24,25)
InChIKeyGXTCFNLOJWSYRU-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.00
Rot. Bonds10

About 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide (PubChem CID 4793118) has the molecular formula C17H22ClN5O4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide
PubChem CID4793118
Molecular FormulaC17H22ClN5O4S
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide
SMILESCOCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H22ClN5O4S/c1-23-14(10-27-13-6-4-12(18)5-7-13)21-22-17(23)28-11-15(24)20-16(25)19-8-3-9-26-2/h4-7H,3,8-11H2,1-2H3,(H2,19,20,24,25)
InChIKeyGXTCFNLOJWSYRU-UHFFFAOYSA-N
XLogP2.00
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7427352
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2663324
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42976688
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7427302
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17305164
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17264658
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide (CID 4793118) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide is COCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide?
The InChIKey is GXTCFNLOJWSYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4S/c1-23-14(10-27-13-6-4-12(18)5-7-13)21-22-17(23)28-11-15(24)20-16(25)19-8-3-9-26-2/h4-7H,3,8-11H2,1-2H3,(H2,19,20,24,25).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide has a molecular weight of 427.91 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide is sourced from PubChem (CID 4793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).