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

C15H17ClFN3O2 — CID 151302449

IUPACethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(-c2ccc(Cl)c(F)c2)nn1CC
InChIInChI=1S/C15H17ClFN3O2/c1-4-20-14(9(3)15(21)22-5-2)18-13(19-20)10-6-7-11(16)12(17)8-10/h6-9H,4-5H2,1-3H3
InChIKeyOCSAOSUMWHTJTA-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.42
Rot. Bonds5

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

ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate (PubChem CID 151302449) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
PubChem CID151302449
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(-c2ccc(Cl)c(F)c2)nn1CC
InChIInChI=1S/C15H17ClFN3O2/c1-4-20-14(9(3)15(21)22-5-2)18-13(19-20)10-6-7-11(16)12(17)8-10/h6-9H,4-5H2,1-3H3
InChIKeyOCSAOSUMWHTJTA-UHFFFAOYSA-N
XLogP3.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate (CID 151302449) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate is CCOC(=O)C(C)c1nc(-c2ccc(Cl)c(F)c2)nn1CC.
What is the InChIKey of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?
The InChIKey is OCSAOSUMWHTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-4-20-14(9(3)15(21)22-5-2)18-13(19-20)10-6-7-11(16)12(17)8-10/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate has a molecular weight of 325.77 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 151302449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).