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

C13H13ClFN3O2 — CID 155789600

IUPACethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1C
InChIInChI=1S/C13H13ClFN3O2/c1-3-20-12(19)7-11-16-13(17-18(11)2)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCNJOCDMTQCKZED-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.38
Rot. Bonds4

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

ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 155789600) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID155789600
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1C
InChIInChI=1S/C13H13ClFN3O2/c1-3-20-12(19)7-11-16-13(17-18(11)2)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCNJOCDMTQCKZED-UHFFFAOYSA-N
XLogP2.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.38
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-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate (CID 155789600) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)nn1C.
What is the InChIKey of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is CNJOCDMTQCKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-3-20-12(19)7-11-16-13(17-18(11)2)8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 297.72 g/mol, XLogP of 2.38, 4 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-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 155789600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).