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

C24H29N5O3S — CID 3164666

IUPAC2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-3-29-22(16-18-4-10-21(31-2)11-5-18)26-27-24(29)33-17-23(30)25-19-6-8-20(9-7-19)28-12-14-32-15-13-28/h4-11H,3,12-17H2,1-2H3,(H,25,30)
InChIKeyKBRJGXGFTHIWAV-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.46
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3164666) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3164666
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-3-29-22(16-18-4-10-21(31-2)11-5-18)26-27-24(29)33-17-23(30)25-19-6-8-20(9-7-19)28-12-14-32-15-13-28/h4-11H,3,12-17H2,1-2H3,(H,25,30)
InChIKeyKBRJGXGFTHIWAV-UHFFFAOYSA-N
XLogP3.46
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645084
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649093
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 649658
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 3164666) is 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is KBRJGXGFTHIWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-3-29-22(16-18-4-10-21(31-2)11-5-18)26-27-24(29)33-17-23(30)25-19-6-8-20(9-7-19)28-12-14-32-15-13-28/h4-11H,3,12-17H2,1-2H3,(H,25,30).
What are the key properties of 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 467.60 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3164666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).