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

C19H18N4O2S — CID 135763091

IUPAC2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2O)[C@H](C)S3)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)18-20-21-19-23(18)22-17(12(2)26-19)15-6-4-5-7-16(15)24/h4-12,24H,3H2,1-2H3/t12-/m0/s1
InChIKeyARGKTOLTNCAHPM-LBPRGKRZSA-N
MW366.45 g/mol
LogP3.80
Rot. Bonds4

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

2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (PubChem CID 135763091) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.

Molecular Properties

Compound Name2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
PubChem CID135763091
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2O)[C@H](C)S3)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)18-20-21-19-23(18)22-17(12(2)26-19)15-6-4-5-7-16(15)24/h4-12,24H,3H2,1-2H3/t12-/m0/s1
InChIKeyARGKTOLTNCAHPM-LBPRGKRZSA-N
XLogP3.80
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851
2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763071
(7R)-6-(2-ethoxyphenyl)-7-methyl-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669716
(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
(7S)-3-(3,4-dimethoxyphenyl)-6-(2-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669793
(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3789928
(7R)-3-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 39965905
2-[(2R)-2-(4-ethoxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 797959

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The IUPAC name of 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (CID 135763091) is 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.
What is the SMILES notation for 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The canonical SMILES for 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is CCOc1ccc(-c2nnc3n2N=C(c2ccccc2O)[C@H](C)S3)cc1.
What is the InChIKey of 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The InChIKey is ARGKTOLTNCAHPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)18-20-21-19-23(18)22-17(12(2)26-19)15-6-4-5-7-16(15)24/h4-12,24H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol has a molecular weight of 366.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is sourced from PubChem (CID 135763091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).