ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

C13H14ClN3O3 — CID 4602133

IUPACethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H14ClN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyPKPNLHDIGQCOAC-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 4602133) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID4602133
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Nameethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H14ClN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyPKPNLHDIGQCOAC-UHFFFAOYSA-N
XLogP1.56
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 4602133) is ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is PKPNLHDIGQCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 295.73 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 4602133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).