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

C21H23N5O2S — CID 2229088

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O2S/c1-25-20(16-5-3-2-4-6-16)23-24-21(25)29-15-19(27)22-17-7-9-18(10-8-17)26-11-13-28-14-12-26/h2-10H,11-15H2,1H3,(H,22,27)
InChIKeyGXUMFSPBOSHKQS-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.05
Rot. Bonds6

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

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 2229088) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID2229088
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O2S/c1-25-20(16-5-3-2-4-6-16)23-24-21(25)29-15-19(27)22-17-7-9-18(10-8-17)26-11-13-28-14-12-26/h2-10H,11-15H2,1H3,(H,22,27)
InChIKeyGXUMFSPBOSHKQS-UHFFFAOYSA-N
XLogP3.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.05
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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 2229088) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is GXUMFSPBOSHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-25-20(16-5-3-2-4-6-16)23-24-21(25)29-15-19(27)22-17-7-9-18(10-8-17)26-11-13-28-14-12-26/h2-10H,11-15H2,1H3,(H,22,27).
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2229088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).