2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol

C17H13ClN4OS — CID 135763071

IUPAC2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESC[C@H]1Sc2nnc(-c3ccc(Cl)cc3)n2N=C1c1ccccc1O
InChIInChI=1S/C17H13ClN4OS/c1-10-15(13-4-2-3-5-14(13)23)21-22-16(19-20-17(22)24-10)11-6-8-12(18)9-7-11/h2-10,23H,1H3/t10-/m1/s1
InChIKeySZMXLZGPJOOLLJ-SNVBAGLBSA-N
MW356.84 g/mol
LogP4.05
Rot. Bonds2

About 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol

2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (PubChem CID 135763071) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.

Molecular Properties

Compound Name2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
PubChem CID135763071
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESC[C@H]1Sc2nnc(-c3ccc(Cl)cc3)n2N=C1c1ccccc1O
InChIInChI=1S/C17H13ClN4OS/c1-10-15(13-4-2-3-5-14(13)23)21-22-16(19-20-17(22)24-10)11-6-8-12(18)9-7-11/h2-10,23H,1H3/t10-/m1/s1
InChIKeySZMXLZGPJOOLLJ-SNVBAGLBSA-N
XLogP4.05
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
(7R)-6-(2-ethoxyphenyl)-7-methyl-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669716
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851
(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(7S)-3-(3,4-dimethoxyphenyl)-6-(2-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669793
7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 10455613
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4964026
(7R)-6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8833974
(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669836
(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669808

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The IUPAC name of 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (CID 135763071) is 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.
What is the SMILES notation for 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The canonical SMILES for 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is C[C@H]1Sc2nnc(-c3ccc(Cl)cc3)n2N=C1c1ccccc1O.
What is the InChIKey of 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The InChIKey is SZMXLZGPJOOLLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-10-15(13-4-2-3-5-14(13)23)21-22-16(19-20-17(22)24-10)11-6-8-12(18)9-7-11/h2-10,23H,1H3/t10-/m1/s1.
What are the key properties of 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol has a molecular weight of 356.84 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is sourced from PubChem (CID 135763071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).