ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate

C15H16ClN3O4S — CID 58948854

IUPACethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H16ClN3O4S/c1-3-23-13(21)7-10(20)8-24-15-17-14(18-19-15)11-6-9(16)4-5-12(11)22-2/h4-6H,3,7-8H2,1-2H3,(H,17,18,19)
InChIKeySAGOYVOYHSVMGT-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.75
Rot. Bonds8

About ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 58948854) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID58948854
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Nameethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H16ClN3O4S/c1-3-23-13(21)7-10(20)8-24-15-17-14(18-19-15)11-6-9(16)4-5-12(11)22-2/h4-6H,3,7-8H2,1-2H3,(H,17,18,19)
InChIKeySAGOYVOYHSVMGT-UHFFFAOYSA-N
XLogP2.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-octan-2-yl]acetamide
CID 8806899
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2084912
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7982444
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8806835

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (CID 58948854) is ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1.
What is the InChIKey of ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is SAGOYVOYHSVMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-3-23-13(21)7-10(20)8-24-15-17-14(18-19-15)11-6-9(16)4-5-12(11)22-2/h4-6H,3,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 369.83 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 58948854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).