(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H17ClN4OS — CID 126212776

IUPAC(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4OS/c24-18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)27-28-20(25-26-23(28)30-22)15-29-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1
InChIKeyPKKYQIKRSJCSJH-QFIPXVFZSA-N
MW432.94 g/mol
LogP5.61
Rot. Bonds5

About (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 126212776) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID126212776
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4OS/c24-18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)27-28-20(25-26-23(28)30-22)15-29-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1
InChIKeyPKKYQIKRSJCSJH-QFIPXVFZSA-N
XLogP5.61
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 126212776) is (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PKKYQIKRSJCSJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c24-18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)27-28-20(25-26-23(28)30-22)15-29-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 432.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 126212776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).