4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde

C21H23N3O3S — CID 23010199

IUPAC4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCCn1c(SCCOc2ccc(C=O)cc2OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-24-20(17-8-5-15(2)6-9-17)22-23-21(24)28-12-11-27-18-10-7-16(14-25)13-19(18)26-3/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyLOZOQALNYMIINQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.27
Rot. Bonds9

About 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde

4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde (PubChem CID 23010199) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
PubChem CID23010199
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCCn1c(SCCOc2ccc(C=O)cc2OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-24-20(17-8-5-15(2)6-9-17)22-23-21(24)28-12-11-27-18-10-7-16(14-25)13-19(18)26-3/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyLOZOQALNYMIINQ-UHFFFAOYSA-N
XLogP4.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010202
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
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
CID 2184151
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 112770562
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4509091

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde (CID 23010199) is 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde is CCn1c(SCCOc2ccc(C=O)cc2OC)nnc1-c1ccc(C)cc1.
What is the InChIKey of 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is LOZOQALNYMIINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-24-20(17-8-5-15(2)6-9-17)22-23-21(24)28-12-11-27-18-10-7-16(14-25)13-19(18)26-3/h5-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde has a molecular weight of 397.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 23010199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).