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

C18H15ClFN3O3 — CID 58011741

IUPACmethyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C18H15ClFN3O3/c1-26-16(24)11-23-18(25)22(10-13-4-2-3-5-15(13)20)17(21-23)12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyQCLNOVPSAHLKNK-UHFFFAOYSA-N
MW375.79 g/mol
LogP2.73
Rot. Bonds5

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

methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 58011741) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID58011741
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C18H15ClFN3O3/c1-26-16(24)11-23-18(25)22(10-13-4-2-3-5-15(13)20)17(21-23)12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyQCLNOVPSAHLKNK-UHFFFAOYSA-N
XLogP2.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate (CID 58011741) is methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is QCLNOVPSAHLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-26-16(24)11-23-18(25)22(10-13-4-2-3-5-15(13)20)17(21-23)12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 375.79 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).