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

C22H26N4O4S — CID 2223348

IUPAC4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H26N4O4S/c1-26-20(12-13-23-21(27)16-4-6-17(28-2)7-5-16)24-25-22(26)31-15-14-30-19-10-8-18(29-3)9-11-19/h4-11H,12-15H2,1-3H3,(H,23,27)
InChIKeyRRGNMTNOCAZBLU-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.98
Rot. Bonds11

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

4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2223348) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2223348
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H26N4O4S/c1-26-20(12-13-23-21(27)16-4-6-17(28-2)7-5-16)24-25-22(26)31-15-14-30-19-10-8-18(29-3)9-11-19/h4-11H,12-15H2,1-3H3,(H,23,27)
InChIKeyRRGNMTNOCAZBLU-UHFFFAOYSA-N
XLogP2.98
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2223348) is 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RRGNMTNOCAZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-26-20(12-13-23-21(27)16-4-6-17(28-2)7-5-16)24-25-22(26)31-15-14-30-19-10-8-18(29-3)9-11-19/h4-11H,12-15H2,1-3H3,(H,23,27).
What are the key properties of 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2223348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).