2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

C26H23N5OS — CID 55539395

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H23N5OS/c1-3-31-25(21-10-6-8-19(2)16-21)29-30-26(31)33-18-24(32)28-23-12-7-9-20(17-23)13-14-22-11-4-5-15-27-22/h4-12,15-17H,3,18H2,1-2H3,(H,28,32)
InChIKeyZGSLMKWCNTZHAE-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.80
Rot. Bonds6

About 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (PubChem CID 55539395) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
PubChem CID55539395
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H23N5OS/c1-3-31-25(21-10-6-8-19(2)16-21)29-30-26(31)33-18-24(32)28-23-12-7-9-20(17-23)13-14-22-11-4-5-15-27-22/h4-12,15-17H,3,18H2,1-2H3,(H,28,32)
InChIKeyZGSLMKWCNTZHAE-UHFFFAOYSA-N
XLogP4.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide with MolForge

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Related Compounds

N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78840215
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 27901920
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetamide
CID 55853729
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (CID 55539395) is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is CCn1c(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The InChIKey is ZGSLMKWCNTZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-3-31-25(21-10-6-8-19(2)16-21)29-30-26(31)33-18-24(32)28-23-12-7-9-20(17-23)13-14-22-11-4-5-15-27-22/h4-12,15-17H,3,18H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is sourced from PubChem (CID 55539395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).