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

C18H16FN3O5 — CID 68591155

IUPACmethyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC
InChIInChI=1S/C18H16FN3O5/c1-25-14-9-15(26-2)11(17(23)27-3)8-10(14)16-20-21-18(24)22(16)13-7-5-4-6-12(13)19/h4-9H,1-3H3,(H,21,24)
InChIKeyPHOCRFJZNVSLKB-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.17
Rot. Bonds5

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

methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate (PubChem CID 68591155) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate
PubChem CID68591155
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Namemethyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC
InChIInChI=1S/C18H16FN3O5/c1-25-14-9-15(26-2)11(17(23)27-3)8-10(14)16-20-21-18(24)22(16)13-7-5-4-6-12(13)19/h4-9H,1-3H3,(H,21,24)
InChIKeyPHOCRFJZNVSLKB-UHFFFAOYSA-N
XLogP2.17
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate?
The IUPAC name of methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate (CID 68591155) is methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate.
What is the SMILES notation for methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate?
The canonical SMILES for methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate is COC(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC.
What is the InChIKey of methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate?
The InChIKey is PHOCRFJZNVSLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5/c1-25-14-9-15(26-2)11(17(23)27-3)8-10(14)16-20-21-18(24)22(16)13-7-5-4-6-12(13)19/h4-9H,1-3H3,(H,21,24).
What are the key properties of methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate?
methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate has a molecular weight of 373.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzoate is sourced from PubChem (CID 68591155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).