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

C16H15ClN4O3S — CID 45444992

IUPAC2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(C3CCCO3)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O3S/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h3-6,11-12H,1-2,7-8H2,(H,22,23)
InChIKeyLDLNZPMXUNJJTA-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.98
Rot. Bonds4

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

2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 45444992) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID45444992
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(C3CCCO3)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O3S/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h3-6,11-12H,1-2,7-8H2,(H,22,23)
InChIKeyLDLNZPMXUNJJTA-UHFFFAOYSA-N
XLogP2.98
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 45444992) is 2-[6-(4-chlorophenyl)-3-(oxolan-2-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-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is O=C(O)CC1Sc2nnc(C3CCCO3)n2N=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is LDLNZPMXUNJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h3-6,11-12H,1-2,7-8H2,(H,22,23).
What are the key properties of 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 378.84 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 45444992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).