4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

About 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 10719183) has the molecular formula C20H16ClN6O4S+ and a molecular weight of 471.91 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name	4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID	10719183
Molecular Formula	C20H16ClN6O4S+
Molecular Weight	471.91 g/mol
Exact Mass	471.06
IUPAC Name	4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILES	COc1ccc(-[n+]2[nH]oc(=O)c2C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)cc1
InChI	InChI=1S/C20H15ClN6O4S/c1-29-14-8-4-13(5-9-14)26-18(19(28)31-25-26)16-11-32-20-23-22-17(27(20)24-16)10-30-15-6-2-12(21)3-7-15/h2-9H,10-11H2,1H3/p+1
InChIKey	AUMWRUJBRFDSHF-UHFFFAOYSA-O
XLogP	2.44
TPSA	111.41 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.91
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 10719183) is 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

What is the SMILES notation for 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The canonical SMILES for 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)cc1.

What is the InChIKey of 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

The InChIKey is AUMWRUJBRFDSHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN6O4S/c1-29-14-8-4-13(5-9-14)26-18(19(28)31-25-26)16-11-32-20-23-22-17(27(20)24-16)10-30-15-6-2-12(21)3-7-15/h2-9H,10-11H2,1H3/p+1.

What are the key properties of 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?

4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 471.91 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10719183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).