ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate

C21H21N3O3S — CID 3168130

IUPACethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-19(26)13-18(25)15-28-21-23-22-20(17-11-7-4-8-12-17)24(21)14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3
InChIKeyFROKKYRZISGAFT-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds9

About ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate

ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate (PubChem CID 3168130) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
PubChem CID3168130
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-19(26)13-18(25)15-28-21-23-22-20(17-11-7-4-8-12-17)24(21)14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3
InChIKeyFROKKYRZISGAFT-UHFFFAOYSA-N
XLogP3.61
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate (CID 3168130) is ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is FROKKYRZISGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-19(26)13-18(25)15-28-21-23-22-20(17-11-7-4-8-12-17)24(21)14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3.
What are the key properties of ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 395.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3168130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).