3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H17N5OS — CID 90486826

IUPAC3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1
InChIInChI=1S/C20H17N5OS/c1-26-15-8-6-13(7-9-15)18-12-27-20-23-22-19(25(20)24-18)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,21H,10,12H2,1H3
InChIKeyHDBMVGQPCVNJGF-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.72
Rot. Bonds4

About 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 90486826) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID90486826
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1
InChIInChI=1S/C20H17N5OS/c1-26-15-8-6-13(7-9-15)18-12-27-20-23-22-19(25(20)24-18)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,21H,10,12H2,1H3
InChIKeyHDBMVGQPCVNJGF-UHFFFAOYSA-N
XLogP3.72
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 90486826) is 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HDBMVGQPCVNJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-26-15-8-6-13(7-9-15)18-12-27-20-23-22-19(25(20)24-18)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,21H,10,12H2,1H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 375.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 90486826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).