2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide

C23H27N5O2S — CID 70696768

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide
SMILESCCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H27N5O2S/c1-3-8-20(29)17-11-13-19(14-12-17)25-22(30)16-31-23-27-26-21(28(23)4-2)15-24-18-9-6-5-7-10-18/h5-7,9-14,24H,3-4,8,15-16H2,1-2H3,(H,25,30)
InChIKeyQSCONUGUXZOCTK-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.62
Rot. Bonds11

About 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide (PubChem CID 70696768) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide
PubChem CID70696768
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide
SMILESCCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C23H27N5O2S/c1-3-8-20(29)17-11-13-19(14-12-17)25-22(30)16-31-23-27-26-21(28(23)4-2)15-24-18-9-6-5-7-10-18/h5-7,9-14,24H,3-4,8,15-16H2,1-2H3,(H,25,30)
InChIKeyQSCONUGUXZOCTK-UHFFFAOYSA-N
XLogP4.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide (CID 70696768) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide is CCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide?
The InChIKey is QSCONUGUXZOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-8-20(29)17-11-13-19(14-12-17)25-22(30)16-31-23-27-26-21(28(23)4-2)15-24-18-9-6-5-7-10-18/h5-7,9-14,24H,3-4,8,15-16H2,1-2H3,(H,25,30).
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide is sourced from PubChem (CID 70696768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).