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

C19H15ClN4O2S — CID 130405314

IUPAC2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(Cc3ccccc3)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O2S/c20-14-8-6-13(7-9-14)18-15(11-17(25)26)27-19-22-21-16(24(19)23-18)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,25,26)
InChIKeyORNHKGCTFAFLSS-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.72
Rot. Bonds5

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

2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (PubChem CID 130405314) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
PubChem CID130405314
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
SMILESO=C(O)CC1Sc2nnc(Cc3ccccc3)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O2S/c20-14-8-6-13(7-9-14)18-15(11-17(25)26)27-19-22-21-16(24(19)23-18)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,25,26)
InChIKeyORNHKGCTFAFLSS-UHFFFAOYSA-N
XLogP3.72
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The IUPAC name of 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid (CID 130405314) is 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The canonical SMILES for 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is O=C(O)CC1Sc2nnc(Cc3ccccc3)n2N=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
The InChIKey is ORNHKGCTFAFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-14-8-6-13(7-9-14)18-15(11-17(25)26)27-19-22-21-16(24(19)23-18)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,25,26).
What are the key properties of 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid?
2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid has a molecular weight of 398.88 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid is sourced from PubChem (CID 130405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).