2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

C19H13FN4O4S — CID 3079868

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(-c3ccc4c(c3)OCO4)n2N=C1c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
InChIKeyXGRBROAAUUZFJE-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 3079868) has the molecular formula C19H13FN4O4S and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID3079868
Molecular FormulaC19H13FN4O4S
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(-c3ccc4c(c3)OCO4)n2N=C1c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
InChIKeyXGRBROAAUUZFJE-UHFFFAOYSA-N
XLogP3.01
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 3079868) is 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is O=C(O)CC1Sc2nnc(-c3ccc4c(c3)OCO4)n2N=C1c1ccc(F)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is XGRBROAAUUZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 412.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 3079868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).