4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

C20H22N4O3S — CID 2221617

IUPAC4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1
InChIInChI=1S/C20H22N4O3S/c1-24-18(14-21-19(25)15-8-10-16(26-2)11-9-15)22-23-20(24)28-13-12-27-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeySICRLDYVNFTPRB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.92
Rot. Bonds9

About 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2221617) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2221617
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1
InChIInChI=1S/C20H22N4O3S/c1-24-18(14-21-19(25)15-8-10-16(26-2)11-9-15)22-23-20(24)28-13-12-27-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,21,25)
InChIKeySICRLDYVNFTPRB-UHFFFAOYSA-N
XLogP2.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 2221617) is 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1.
What is the InChIKey of 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SICRLDYVNFTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24-18(14-21-19(25)15-8-10-16(26-2)11-9-15)22-23-20(24)28-13-12-27-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,21,25).
What are the key properties of 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).