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

C22H25N5O3S — CID 3164779

IUPAC2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-26-20(15-30-19-5-3-2-4-6-19)24-25-22(26)31-16-21(28)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySCSQFXKZDYLPRS-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.96
Rot. Bonds8

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

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3164779) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3164779
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-26-20(15-30-19-5-3-2-4-6-19)24-25-22(26)31-16-21(28)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySCSQFXKZDYLPRS-UHFFFAOYSA-N
XLogP2.96
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.96
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-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 3164779) is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is SCSQFXKZDYLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-26-20(15-30-19-5-3-2-4-6-19)24-25-22(26)31-16-21(28)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3164779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).