2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

C19H14ClN4O3S- — CID 85027564

IUPAC2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESCOc1ccccc1-c1nnc2n1N=C(c1ccc(Cl)cc1)C(CC(=O)[O-])S2
InChIInChI=1S/C19H15ClN4O3S/c1-27-14-5-3-2-4-13(14)18-21-22-19-24(18)23-17(15(28-19)10-16(25)26)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,25,26)/p-1
InChIKeyGRCVXPOLCLXSEU-UHFFFAOYSA-M
MW413.87 g/mol
LogP2.47
Rot. Bonds5

About 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (PubChem CID 85027564) has the molecular formula C19H14ClN4O3S- and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
PubChem CID85027564
Molecular FormulaC19H14ClN4O3S-
Molecular Weight413.87 g/mol
Exact Mass413.05
IUPAC Name2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESCOc1ccccc1-c1nnc2n1N=C(c1ccc(Cl)cc1)C(CC(=O)[O-])S2
InChIInChI=1S/C19H15ClN4O3S/c1-27-14-5-3-2-4-13(14)18-21-22-19-24(18)23-17(15(28-19)10-16(25)26)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,25,26)/p-1
InChIKeyGRCVXPOLCLXSEU-UHFFFAOYSA-M
XLogP2.47
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The IUPAC name of 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (CID 85027564) is 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The canonical SMILES for 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is COc1ccccc1-c1nnc2n1N=C(c1ccc(Cl)cc1)C(CC(=O)[O-])S2.
What is the InChIKey of 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The InChIKey is GRCVXPOLCLXSEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15ClN4O3S/c1-27-14-5-3-2-4-13(14)18-21-22-19-24(18)23-17(15(28-19)10-16(25)26)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,25,26)/p-1.
What are the key properties of 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate has a molecular weight of 413.87 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is sourced from PubChem (CID 85027564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).