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

C19H19ClN4O2S — CID 2299954

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-14-22-23-19(24(14)16-5-3-2-4-6-16)27-13-18(25)21-11-12-26-17-9-7-15(20)8-10-17/h2-10H,11-13H2,1H3,(H,21,25)
InChIKeyWOQWBTRZOXCETB-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.52
Rot. Bonds8

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

N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2299954) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2299954
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c1-14-22-23-19(24(14)16-5-3-2-4-6-16)27-13-18(25)21-11-12-26-17-9-7-15(20)8-10-17/h2-10H,11-13H2,1H3,(H,21,25)
InChIKeyWOQWBTRZOXCETB-UHFFFAOYSA-N
XLogP3.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2299954) is N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WOQWBTRZOXCETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-14-22-23-19(24(14)16-5-3-2-4-6-16)27-13-18(25)21-11-12-26-17-9-7-15(20)8-10-17/h2-10H,11-13H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2299954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).