ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate

C16H15ClF3N5O3S — CID 135423641

IUPACethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Cl)=C(O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C16H15ClF3N5O3S/c1-3-28-13(27)12(22-21-10-7-5-4-6-9(10)17)11(26)8-29-15-24-23-14(25(15)2)16(18,19)20/h4-7,26H,3,8H2,1-2H3/b12-11?,22-21+
InChIKeyJAIYPSSZRLZBTH-WKFRGWEUSA-N
MW449.84 g/mol
LogP4.70
Rot. Bonds7

About ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate

ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate (PubChem CID 135423641) has the molecular formula C16H15ClF3N5O3S and a molecular weight of 449.84 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
PubChem CID135423641
Molecular FormulaC16H15ClF3N5O3S
Molecular Weight449.84 g/mol
Exact Mass449.05
IUPAC Nameethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Cl)=C(O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C16H15ClF3N5O3S/c1-3-28-13(27)12(22-21-10-7-5-4-6-9(10)17)11(26)8-29-15-24-23-14(25(15)2)16(18,19)20/h4-7,26H,3,8H2,1-2H3/b12-11?,22-21+
InChIKeyJAIYPSSZRLZBTH-WKFRGWEUSA-N
XLogP4.70
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate (CID 135423641) is ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccccc1Cl)=C(O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?
The InChIKey is JAIYPSSZRLZBTH-WKFRGWEUSA-N. The full InChI is InChI=1S/C16H15ClF3N5O3S/c1-3-28-13(27)12(22-21-10-7-5-4-6-9(10)17)11(26)8-29-15-24-23-14(25(15)2)16(18,19)20/h4-7,26H,3,8H2,1-2H3/b12-11?,22-21+.
What are the key properties of ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?
ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate has a molecular weight of 449.84 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate is sourced from PubChem (CID 135423641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).