2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide

C24H28N4O2S — CID 55524329

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(c1ccc(OC)cc1)C1CC1
InChIInChI=1S/C24H28N4O2S/c1-3-28-21(15-17-7-5-4-6-8-17)26-27-24(28)31-16-22(29)25-23(18-9-10-18)19-11-13-20(30-2)14-12-19/h4-8,11-14,18,23H,3,9-10,15-16H2,1-2H3,(H,25,29)
InChIKeyIBLKLLWDHZKABJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.26
Rot. Bonds10

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide (PubChem CID 55524329) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
PubChem CID55524329
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(c1ccc(OC)cc1)C1CC1
InChIInChI=1S/C24H28N4O2S/c1-3-28-21(15-17-7-5-4-6-8-17)26-27-24(28)31-16-22(29)25-23(18-9-10-18)19-11-13-20(30-2)14-12-19/h4-8,11-14,18,23H,3,9-10,15-16H2,1-2H3,(H,25,29)
InChIKeyIBLKLLWDHZKABJ-UHFFFAOYSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 55524400
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 134038165
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126170671
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1315698
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17263360
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2198125
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1316602
N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633384
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide (CID 55524329) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(c1ccc(OC)cc1)C1CC1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The InChIKey is IBLKLLWDHZKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-28-21(15-17-7-5-4-6-8-17)26-27-24(28)31-16-22(29)25-23(18-9-10-18)19-11-13-20(30-2)14-12-19/h4-8,11-14,18,23H,3,9-10,15-16H2,1-2H3,(H,25,29).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 55524329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).