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

C20H21N3O4S — CID 23010111

IUPAC3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1
InChIInChI=1S/C20H21N3O4S/c1-23-19(15-5-7-16(25-2)8-6-15)21-22-20(23)28-11-10-27-17-9-4-14(13-24)12-18(17)26-3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyZLYHPQMEIGKNFJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.48
Rot. Bonds9

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

3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde (PubChem CID 23010111) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
PubChem CID23010111
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1
InChIInChI=1S/C20H21N3O4S/c1-23-19(15-5-7-16(25-2)8-6-15)21-22-20(23)28-11-10-27-17-9-4-14(13-24)12-18(17)26-3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyZLYHPQMEIGKNFJ-UHFFFAOYSA-N
XLogP3.48
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.48
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)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010199
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde (CID 23010111) is 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde is COc1ccc(-c2nnc(SCCOc3ccc(C=O)cc3OC)n2C)cc1.
What is the InChIKey of 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
The InChIKey is ZLYHPQMEIGKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23-19(15-5-7-16(25-2)8-6-15)21-22-20(23)28-11-10-27-17-9-4-14(13-24)12-18(17)26-3/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde?
3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde has a molecular weight of 399.47 g/mol, XLogP of 3.48, 9 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)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23010111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).