2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C23H26ClN5O2S — CID 2981260

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H26ClN5O2S/c1-2-29-21(14-17-6-4-3-5-7-17)26-27-23(29)32-16-22(30)25-18-8-9-20(19(24)15-18)28-10-12-31-13-11-28/h3-9,15H,2,10-14,16H2,1H3,(H,25,30)
InChIKeyNSDWJQFPGRATOX-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.11
Rot. Bonds8

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 2981260) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID2981260
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H26ClN5O2S/c1-2-29-21(14-17-6-4-3-5-7-17)26-27-23(29)32-16-22(30)25-18-8-9-20(19(24)15-18)28-10-12-31-13-11-28/h3-9,15H,2,10-14,16H2,1H3,(H,25,30)
InChIKeyNSDWJQFPGRATOX-UHFFFAOYSA-N
XLogP4.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 2981260) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is NSDWJQFPGRATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-2-29-21(14-17-6-4-3-5-7-17)26-27-23(29)32-16-22(30)25-18-8-9-20(19(24)15-18)28-10-12-31-13-11-28/h3-9,15H,2,10-14,16H2,1H3,(H,25,30).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 472.01 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2981260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).