4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde

C17H23N3O3S — CID 23010145

IUPAC4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(CC)n1CC
InChIInChI=1S/C17H23N3O3S/c1-4-16-18-19-17(20(16)5-2)24-10-9-23-14-8-7-13(12-21)11-15(14)22-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyBHOUXNWVERCEHF-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.24
Rot. Bonds10

About 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde

4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde (PubChem CID 23010145) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
PubChem CID23010145
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(CC)n1CC
InChIInChI=1S/C17H23N3O3S/c1-4-16-18-19-17(20(16)5-2)24-10-9-23-14-8-7-13(12-21)11-15(14)22-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyBHOUXNWVERCEHF-UHFFFAOYSA-N
XLogP3.24
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.24
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-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009969
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
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
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010054
3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010111
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde (CID 23010145) is 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCCSc1nnc(CC)n1CC.
What is the InChIKey of 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The InChIKey is BHOUXNWVERCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-16-18-19-17(20(16)5-2)24-10-9-23-14-8-7-13(12-21)11-15(14)22-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde has a molecular weight of 349.46 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 23010145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).