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

C22H24N4O2S — CID 9458393

IUPACN-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C22H24N4O2S/c1-3-26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-20(28)19-11-9-18(10-12-19)14-23-16(2)27/h4-12H,3,13-15H2,1-2H3,(H,23,27)
InChIKeyCZNFQRFOTPEMBX-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.50
Rot. Bonds9

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

N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide (PubChem CID 9458393) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
PubChem CID9458393
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C22H24N4O2S/c1-3-26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-20(28)19-11-9-18(10-12-19)14-23-16(2)27/h4-12H,3,13-15H2,1-2H3,(H,23,27)
InChIKeyCZNFQRFOTPEMBX-UHFFFAOYSA-N
XLogP3.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(butylcarbamoyl)acetamide
CID 27471295
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 126174334
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
CID 17410387
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide (CID 9458393) is N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The InChIKey is CZNFQRFOTPEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-20(28)19-11-9-18(10-12-19)14-23-16(2)27/h4-12H,3,13-15H2,1-2H3,(H,23,27).
What are the key properties of N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide is sourced from PubChem (CID 9458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).