(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H20N4OS — CID 8669808

IUPAC(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)S[C@@H]2C)cc1
InChIInChI=1S/C20H20N4OS/c1-4-25-17-10-8-15(9-11-17)18-14(3)26-20-22-21-19(24(20)23-18)16-7-5-6-13(2)12-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyDVSIESCDWVMCKQ-CQSZACIVSA-N
MW364.47 g/mol
LogP4.40
Rot. Bonds4

About (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 8669808) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID8669808
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)S[C@@H]2C)cc1
InChIInChI=1S/C20H20N4OS/c1-4-25-17-10-8-15(9-11-17)18-14(3)26-20-22-21-19(24(20)23-18)16-7-5-6-13(2)12-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyDVSIESCDWVMCKQ-CQSZACIVSA-N
XLogP4.40
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669836
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
(7R)-6-(2-ethoxyphenyl)-7-methyl-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669716
(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)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(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-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763071
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3789928

Frequently Asked Questions

What is the IUPAC name of (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 8669808) is (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(C2=Nn3c(nnc3-c3cccc(C)c3)S[C@@H]2C)cc1.
What is the InChIKey of (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is DVSIESCDWVMCKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-4-25-17-10-8-15(9-11-17)18-14(3)26-20-22-21-19(24(20)23-18)16-7-5-6-13(2)12-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 364.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 8669808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).