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

C20H17ClFN3O3S — CID 2086935

IUPACethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C20H17ClFN3O3S/c1-2-28-18(27)11-13(26)12-29-20-24-23-19(14-7-3-4-8-15(14)21)25(20)17-10-6-5-9-16(17)22/h3-10H,2,11-12H2,1H3
InChIKeyBLBMUPVMQFYURC-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.34
Rot. Bonds8

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

ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 2086935) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID2086935
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Nameethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C20H17ClFN3O3S/c1-2-28-18(27)11-13(26)12-29-20-24-23-19(14-7-3-4-8-15(14)21)25(20)17-10-6-5-9-16(17)22/h3-10H,2,11-12H2,1H3
InChIKeyBLBMUPVMQFYURC-UHFFFAOYSA-N
XLogP4.34
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.34
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-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (CID 2086935) is ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F.
What is the InChIKey of ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is BLBMUPVMQFYURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-2-28-18(27)11-13(26)12-29-20-24-23-19(14-7-3-4-8-15(14)21)25(20)17-10-6-5-9-16(17)22/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 433.89 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2086935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).