2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide

C26H29N5O2S — CID 42981673

IUPAC2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)NC3(C#N)CCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H29N5O2S/c1-2-20-10-12-22(13-11-20)33-17-23-29-30-25(31(23)16-21-8-4-3-5-9-21)34-18-24(32)28-26(19-27)14-6-7-15-26/h3-5,8-13H,2,6-7,14-18H2,1H3,(H,28,32)
InChIKeyPKFGBXUHNALZLZ-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.51
Rot. Bonds10

About 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide

2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide (PubChem CID 42981673) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
PubChem CID42981673
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)NC3(C#N)CCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H29N5O2S/c1-2-20-10-12-22(13-11-20)33-17-23-29-30-25(31(23)16-21-8-4-3-5-9-21)34-18-24(32)28-26(19-27)14-6-7-15-26/h3-5,8-13H,2,6-7,14-18H2,1H3,(H,28,32)
InChIKeyPKFGBXUHNALZLZ-UHFFFAOYSA-N
XLogP4.51
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 27348258
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 134018035
2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1156171
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19632202

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide (CID 42981673) is 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide is CCc1ccc(OCc2nnc(SCC(=O)NC3(C#N)CCCC3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
The InChIKey is PKFGBXUHNALZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-20-10-12-22(13-11-20)33-17-23-29-30-25(31(23)16-21-8-4-3-5-9-21)34-18-24(32)28-26(19-27)14-6-7-15-26/h3-5,8-13H,2,6-7,14-18H2,1H3,(H,28,32).
What are the key properties of 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide?
2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide is sourced from PubChem (CID 42981673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).