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

C15H14N4O2S — CID 9441218

IUPAC2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1Sc2nnc(C3CC3)n2N=C1c1ccccc1
InChIInChI=1S/C15H14N4O2S/c20-12(21)8-11-13(9-4-2-1-3-5-9)18-19-14(10-6-7-10)16-17-15(19)22-11/h1-5,10-11H,6-8H2,(H,20,21)/t11-/m1/s1
InChIKeyFAMGBKOLEPEESD-LLVKDONJSA-N
MW314.37 g/mol
LogP2.36
Rot. Bonds4

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

2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 9441218) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID9441218
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1Sc2nnc(C3CC3)n2N=C1c1ccccc1
InChIInChI=1S/C15H14N4O2S/c20-12(21)8-11-13(9-4-2-1-3-5-9)18-19-14(10-6-7-10)16-17-15(19)22-11/h1-5,10-11H,6-8H2,(H,20,21)/t11-/m1/s1
InChIKeyFAMGBKOLEPEESD-LLVKDONJSA-N
XLogP2.36
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 9441218) is 2-[(7R)-3-cyclopropyl-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-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is O=C(O)C[C@H]1Sc2nnc(C3CC3)n2N=C1c1ccccc1.
What is the InChIKey of 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is FAMGBKOLEPEESD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-12(21)8-11-13(9-4-2-1-3-5-9)18-19-14(10-6-7-10)16-17-15(19)22-11/h1-5,10-11H,6-8H2,(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 314.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-3-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 9441218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).