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

C21H23N3O3S — CID 23010202

IUPAC2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCCn1c(SCCOc2c(C=O)cccc2OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-24-20(16-10-8-15(2)9-11-16)22-23-21(24)28-13-12-27-19-17(14-25)6-5-7-18(19)26-3/h5-11,14H,4,12-13H2,1-3H3
InChIKeyLPCGLIFVCAREKR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.27
Rot. Bonds9

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

2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde (PubChem CID 23010202) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
PubChem CID23010202
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
SMILESCCn1c(SCCOc2c(C=O)cccc2OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-24-20(16-10-8-15(2)9-11-16)22-23-21(24)28-13-12-27-19-17(14-25)6-5-7-18(19)26-3/h5-11,14H,4,12-13H2,1-3H3
InChIKeyLPCGLIFVCAREKR-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

4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010199
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6885436
3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010010
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792665
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 112770562

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde (CID 23010202) is 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde is CCn1c(SCCOc2c(C=O)cccc2OC)nnc1-c1ccc(C)cc1.
What is the InChIKey of 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is LPCGLIFVCAREKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-24-20(16-10-8-15(2)9-11-16)22-23-21(24)28-13-12-27-19-17(14-25)6-5-7-18(19)26-3/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde?
2-[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 2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 23010202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).