4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol

C16H12N4OS — CID 59339276

IUPAC4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c21-13-8-6-11(7-9-13)10-14-17-18-16-20(14)19-15(22-16)12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyWVBGRKCXHSEQHF-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.15
Rot. Bonds3

About 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol

4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol (PubChem CID 59339276) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
PubChem CID59339276
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c21-13-8-6-11(7-9-13)10-14-17-18-16-20(14)19-15(22-16)12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyWVBGRKCXHSEQHF-UHFFFAOYSA-N
XLogP3.15
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The IUPAC name of 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol (CID 59339276) is 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol.
What is the SMILES notation for 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The canonical SMILES for 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol is Oc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The InChIKey is WVBGRKCXHSEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c21-13-8-6-11(7-9-13)10-14-17-18-16-20(14)19-15(22-16)12-4-2-1-3-5-12/h1-9,21H,10H2.
What are the key properties of 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol has a molecular weight of 308.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol is sourced from PubChem (CID 59339276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).