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

C20H21N3O3S — CID 23010097

IUPAC3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O3S/c1-3-25-18-13-15(14-24)9-10-17(18)26-11-12-27-20-22-21-19(23(20)2)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyGWCBQAHSOCCWSZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.86
Rot. Bonds9

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

3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde (PubChem CID 23010097) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
PubChem CID23010097
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O3S/c1-3-25-18-13-15(14-24)9-10-17(18)26-11-12-27-20-22-21-19(23(20)2)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyGWCBQAHSOCCWSZ-UHFFFAOYSA-N
XLogP3.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.86
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
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
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
2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzaldehyde
CID 22681141
3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009969
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010001
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde (CID 23010097) is 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde is CCOc1cc(C=O)ccc1OCCSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The InChIKey is GWCBQAHSOCCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-25-18-13-15(14-24)9-10-17(18)26-11-12-27-20-22-21-19(23(20)2)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde has a molecular weight of 383.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23010097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).