3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H12N4OS — CID 663090

IUPAC3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H12N4OS/c1-21-13-9-5-8-12(10-13)14-17-18-16-20(14)19-15(22-16)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyKMMJDTDSFGFQSC-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.53
Rot. Bonds3

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

3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663090) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663090
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H12N4OS/c1-21-13-9-5-8-12(10-13)14-17-18-16-20(14)19-15(22-16)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyKMMJDTDSFGFQSC-UHFFFAOYSA-N
XLogP3.53
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663090) is 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KMMJDTDSFGFQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-21-13-9-5-8-12(10-13)14-17-18-16-20(14)19-15(22-16)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 308.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).