ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H24N4O3S — CID 155422824

IUPACethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H24N4O3S/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18/h4-11,19,21H,3,12-13,15H2,1-2H3
InChIKeyCINAFDGXWGRWDU-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.42
Rot. Bonds8

About ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422824) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422824
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Nameethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H24N4O3S/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18/h4-11,19,21H,3,12-13,15H2,1-2H3
InChIKeyCINAFDGXWGRWDU-UHFFFAOYSA-N
XLogP4.42
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422824) is ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is CINAFDGXWGRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-3-31-24(29)22-23(28(27-26-22)15-17-6-10-20(30-2)11-7-17)32-21-12-19(13-21)18-8-4-16(14-25)5-9-18/h4-11,19,21H,3,12-13,15H2,1-2H3.
What are the key properties of ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).