3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13N5OS — CID 135652818

IUPAC3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)cc1
InChIInChI=1S/C18H13N5OS/c1-24-13-8-6-11(7-9-13)17-22-23-16(20-21-18(23)25-17)15-10-12-4-2-3-5-14(12)19-15/h2-10,19H,1H3
InChIKeyITPJXBKXSCBEGH-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.01
Rot. Bonds3

About 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135652818) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135652818
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)cc1
InChIInChI=1S/C18H13N5OS/c1-24-13-8-6-11(7-9-13)17-22-23-16(20-21-18(23)25-17)15-10-12-4-2-3-5-14(12)19-15/h2-10,19H,1H3
InChIKeyITPJXBKXSCBEGH-UHFFFAOYSA-N
XLogP4.01
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135652818) is 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)cc1.
What is the InChIKey of 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ITPJXBKXSCBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-24-13-8-6-11(7-9-13)17-22-23-16(20-21-18(23)25-17)15-10-12-4-2-3-5-14(12)19-15/h2-10,19H,1H3.
What are the key properties of 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 347.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135652818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).