2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

C18H17Cl2N5O2S — CID 18291427

IUPAC2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESNn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N5O2S/c19-12-6-7-15(20)14(10-12)17-23-24-18(25(17)21)28-11-16(26)22-8-9-27-13-4-2-1-3-5-13/h1-7,10H,8-9,11,21H2,(H,22,26)
InChIKeyMYBUCNJXOJGJJL-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.25
Rot. Bonds8

About 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 18291427) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID18291427
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC Name2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESNn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N5O2S/c19-12-6-7-15(20)14(10-12)17-23-24-18(25(17)21)28-11-16(26)22-8-9-27-13-4-2-1-3-5-13/h1-7,10H,8-9,11,21H2,(H,22,26)
InChIKeyMYBUCNJXOJGJJL-UHFFFAOYSA-N
XLogP3.25
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3996832
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7582351
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7915682
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 84601594
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8578135
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8580840
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
CID 8581544
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 2402008
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 18291427) is 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is Nn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is MYBUCNJXOJGJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c19-12-6-7-15(20)14(10-12)17-23-24-18(25(17)21)28-11-16(26)22-8-9-27-13-4-2-1-3-5-13/h1-7,10H,8-9,11,21H2,(H,22,26).
What are the key properties of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 438.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 18291427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).