2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

C17H13FN4O3S — CID 45444895

IUPAC2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESCc1occc1-c1nnc2n1N=C(c1ccc(F)cc1)C(CC(=O)O)S2
InChIInChI=1S/C17H13FN4O3S/c1-9-12(6-7-25-9)16-19-20-17-22(16)21-15(13(26-17)8-14(23)24)10-2-4-11(18)5-3-10/h2-7,13H,8H2,1H3,(H,23,24)
InChIKeyQRMCFUFNMXYNOH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.19
Rot. Bonds4

About 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 45444895) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID45444895
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESCc1occc1-c1nnc2n1N=C(c1ccc(F)cc1)C(CC(=O)O)S2
InChIInChI=1S/C17H13FN4O3S/c1-9-12(6-7-25-9)16-19-20-17-22(16)21-15(13(26-17)8-14(23)24)10-2-4-11(18)5-3-10/h2-7,13H,8H2,1H3,(H,23,24)
InChIKeyQRMCFUFNMXYNOH-UHFFFAOYSA-N
XLogP3.19
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 45444895) is 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is Cc1occc1-c1nnc2n1N=C(c1ccc(F)cc1)C(CC(=O)O)S2.
What is the InChIKey of 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is QRMCFUFNMXYNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-9-12(6-7-25-9)16-19-20-17-22(16)21-15(13(26-17)8-14(23)24)10-2-4-11(18)5-3-10/h2-7,13H,8H2,1H3,(H,23,24).
What are the key properties of 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 372.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 45444895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).