2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

C21H23N5O2S — CID 92645392

IUPAC2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-3-26-20(17-10-7-11-18(12-17)23-15(2)27)24-25-21(26)29-14-19(28)22-13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyNFOSWCXCSLORSQ-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.33
Rot. Bonds8

About 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (PubChem CID 92645392) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
PubChem CID92645392
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-3-26-20(17-10-7-11-18(12-17)23-15(2)27)24-25-21(26)29-14-19(28)22-13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyNFOSWCXCSLORSQ-UHFFFAOYSA-N
XLogP3.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645362
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71662396
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55688357
N-[3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708254
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9489055
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (CID 92645392) is 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccc(NC(C)=O)c1.
What is the InChIKey of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The InChIKey is NFOSWCXCSLORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-26-20(17-10-7-11-18(12-17)23-15(2)27)24-25-21(26)29-14-19(28)22-13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide has a molecular weight of 409.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 92645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).