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

C23H27N5O3S — CID 3164781

IUPAC2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-2-28-21(16-31-20-6-4-3-5-7-20)25-26-23(28)32-17-22(29)24-18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11H,2,12-17H2,1H3,(H,24,29)
InChIKeyMGMULFXJUPMZJC-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.44
Rot. Bonds9

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

2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3164781) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3164781
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-2-28-21(16-31-20-6-4-3-5-7-20)25-26-23(28)32-17-22(29)24-18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11H,2,12-17H2,1H3,(H,24,29)
InChIKeyMGMULFXJUPMZJC-UHFFFAOYSA-N
XLogP3.44
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 3164781) is 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is MGMULFXJUPMZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-2-28-21(16-31-20-6-4-3-5-7-20)25-26-23(28)32-17-22(29)24-18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11H,2,12-17H2,1H3,(H,24,29).
What are the key properties of 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 453.57 g/mol, XLogP of 3.44, 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3164781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).