3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde

C21H23N3O4S — CID 23010127

IUPAC3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
SMILESCOc1ccc(Cc2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1
InChIInChI=1S/C21H23N3O4S/c1-24-20(13-15-4-7-17(26-2)8-5-15)22-23-21(24)29-11-10-28-18-9-6-16(14-25)12-19(18)27-3/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyNNJZARCNOKAPSV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.41
Rot. Bonds10

About 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde

3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde (PubChem CID 23010127) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
PubChem CID23010127
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
SMILESCOc1ccc(Cc2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1
InChIInChI=1S/C21H23N3O4S/c1-24-20(13-15-4-7-17(26-2)8-5-15)22-23-21(24)29-11-10-28-18-9-6-16(14-25)12-19(18)27-3/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyNNJZARCNOKAPSV-UHFFFAOYSA-N
XLogP3.41
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010111
4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010199
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 5042767
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010054
4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 50875577

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde (CID 23010127) is 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde is COc1ccc(Cc2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1.
What is the InChIKey of 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The InChIKey is NNJZARCNOKAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24-20(13-15-4-7-17(26-2)8-5-15)22-23-21(24)29-11-10-28-18-9-6-16(14-25)12-19(18)27-3/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde has a molecular weight of 413.50 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23010127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).