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

C21H22N4O3S2 — CID 42950971

IUPACethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C21H22N4O3S2/c1-3-28-20(27)17(19-22-13(2)11-29-19)16(26)12-30-21-24-23-18(14-9-10-14)25(21)15-7-5-4-6-8-15/h4-8,11,14,17H,3,9-10,12H2,1-2H3
InChIKeyYMHBIBKCLVKNCL-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.92
Rot. Bonds9

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

ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 42950971) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID42950971
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Nameethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C21H22N4O3S2/c1-3-28-20(27)17(19-22-13(2)11-29-19)16(26)12-30-21-24-23-18(14-9-10-14)25(21)15-7-5-4-6-8-15/h4-8,11,14,17H,3,9-10,12H2,1-2H3
InChIKeyYMHBIBKCLVKNCL-UHFFFAOYSA-N
XLogP3.92
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate with MolForge

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Related Compounds

ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98382987
ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950982
ethyl 4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 47024737
ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98368343
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
N-cyclopropyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 87018572
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
N-benzyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2636392
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 42950977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 42950971) is ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)C(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(C)cs1.
What is the InChIKey of ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is YMHBIBKCLVKNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-3-28-20(27)17(19-22-13(2)11-29-19)16(26)12-30-21-24-23-18(14-9-10-14)25(21)15-7-5-4-6-8-15/h4-8,11,14,17H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 442.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 42950971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).