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

C15H16ClN3O3 — CID 58011757

IUPACethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-2-22-13(20)9-18-15(21)19(12-7-8-12)14(17-18)10-3-5-11(16)6-4-10/h3-6,12H,2,7-9H2,1H3
InChIKeyDFEOIZNAOKXPBI-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.26
Rot. Bonds5

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

ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 58011757) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID58011757
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-2-22-13(20)9-18-15(21)19(12-7-8-12)14(17-18)10-3-5-11(16)6-4-10/h3-6,12H,2,7-9H2,1H3
InChIKeyDFEOIZNAOKXPBI-UHFFFAOYSA-N
XLogP2.26
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 58011757) is ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is DFEOIZNAOKXPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-2-22-13(20)9-18-15(21)19(12-7-8-12)14(17-18)10-3-5-11(16)6-4-10/h3-6,12H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 321.76 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).