ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

C15H14Cl2F3N3O4 — CID 176571918

IUPACethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(O)(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H14Cl2F3N3O4/c1-3-27-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-14(25)22(7(2)21-23)15(19,20)26/h5-6,10,26H,3-4H2,1-2H3
InChIKeySMQRAUSYHDAIOB-UHFFFAOYSA-N
MW428.19 g/mol
LogP2.35
Rot. Bonds6

About ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate (PubChem CID 176571918) has the molecular formula C15H14Cl2F3N3O4 and a molecular weight of 428.19 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
PubChem CID176571918
Molecular FormulaC15H14Cl2F3N3O4
Molecular Weight428.19 g/mol
Exact Mass427.03
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(O)(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H14Cl2F3N3O4/c1-3-27-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-14(25)22(7(2)21-23)15(19,20)26/h5-6,10,26H,3-4H2,1-2H3
InChIKeySMQRAUSYHDAIOB-UHFFFAOYSA-N
XLogP2.35
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate (CID 176571918) is ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(O)(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
The InChIKey is SMQRAUSYHDAIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O4/c1-3-27-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-14(25)22(7(2)21-23)15(19,20)26/h5-6,10,26H,3-4H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate?
ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate has a molecular weight of 428.19 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 176571918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).