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

C22H25ClN4O2S — CID 19638720

IUPAC2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccccc2)nnc1C(C)Oc1ccccc1Cl
InChIInChI=1S/C22H25ClN4O2S/c1-4-27-21(16(3)29-19-13-9-8-12-18(19)23)25-26-22(27)30-14-20(28)24-15(2)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,24,28)
InChIKeyMVALLPFZYDDABR-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.06
Rot. Bonds9

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 19638720) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID19638720
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccccc2)nnc1C(C)Oc1ccccc1Cl
InChIInChI=1S/C22H25ClN4O2S/c1-4-27-21(16(3)29-19-13-9-8-12-18(19)23)25-26-22(27)30-14-20(28)24-15(2)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,24,28)
InChIKeyMVALLPFZYDDABR-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43869104
N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19638709
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43884647
2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126176531
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177278
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126161206
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2194302
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363844
1-(4-bromophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884578
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 19638720) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CCn1c(SCC(=O)NC(C)c2ccccc2)nnc1C(C)Oc1ccccc1Cl.
What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is MVALLPFZYDDABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-4-27-21(16(3)29-19-13-9-8-12-18(19)23)25-26-22(27)30-14-20(28)24-15(2)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 444.99 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 19638720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).