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

C17H14N4O3S — CID 45444894

IUPAC2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESCc1occc1-c1nnc2n1N=C(c1ccccc1)C(CC(=O)O)S2
InChIInChI=1S/C17H14N4O3S/c1-10-12(7-8-24-10)16-18-19-17-21(16)20-15(11-5-3-2-4-6-11)13(25-17)9-14(22)23/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyALDFKDIZEICPKN-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.05
Rot. Bonds4

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

2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 45444894) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID45444894
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESCc1occc1-c1nnc2n1N=C(c1ccccc1)C(CC(=O)O)S2
InChIInChI=1S/C17H14N4O3S/c1-10-12(7-8-24-10)16-18-19-17-21(16)20-15(11-5-3-2-4-6-11)13(25-17)9-14(22)23/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyALDFKDIZEICPKN-UHFFFAOYSA-N
XLogP3.05
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 45444894) is 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is Cc1occc1-c1nnc2n1N=C(c1ccccc1)C(CC(=O)O)S2.
What is the InChIKey of 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is ALDFKDIZEICPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-10-12(7-8-24-10)16-18-19-17-21(16)20-15(11-5-3-2-4-6-11)13(25-17)9-14(22)23/h2-8,13H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 354.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylfuran-3-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 45444894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).