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

C24H20N4O2S — CID 26479265

IUPAC(7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@@H](c2ccccc2)S3)cc1
InChIInChI=1S/C24H20N4O2S/c1-29-19-12-14-20(15-13-19)30-16-21-25-26-24-28(21)27-22(17-8-4-2-5-9-17)23(31-24)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3/t23-/m1/s1
InChIKeyMKZCJCBEJMLZCT-HSZRJFAPSA-N
MW428.52 g/mol
LogP4.97
Rot. Bonds6

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

(7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 26479265) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID26479265
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name(7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@@H](c2ccccc2)S3)cc1
InChIInChI=1S/C24H20N4O2S/c1-29-19-12-14-20(15-13-19)30-16-21-25-26-24-28(21)27-22(17-8-4-2-5-9-17)23(31-24)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3/t23-/m1/s1
InChIKeyMKZCJCBEJMLZCT-HSZRJFAPSA-N
XLogP4.97
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 26479265) is (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@@H](c2ccccc2)S3)cc1.
What is the InChIKey of (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MKZCJCBEJMLZCT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-29-19-12-14-20(15-13-19)30-16-21-25-26-24-28(21)27-22(17-8-4-2-5-9-17)23(31-24)18-10-6-3-7-11-18/h2-15,23H,16H2,1H3/t23-/m1/s1.
What are the key properties of (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 428.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(4-methoxyphenoxy)methyl]-6,7-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 26479265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).