4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol

C18H16N4OS — CID 59338842

IUPAC4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C18H16N4OS/c1-12(13-7-9-15(23)10-8-13)17-19-20-18-22(17)21-16(11-24-18)14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3
InChIKeyMMAZIOQIZLVVJW-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.49
Rot. Bonds3

About 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol

4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol (PubChem CID 59338842) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol
PubChem CID59338842
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C18H16N4OS/c1-12(13-7-9-15(23)10-8-13)17-19-20-18-22(17)21-16(11-24-18)14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3
InChIKeyMMAZIOQIZLVVJW-UHFFFAOYSA-N
XLogP3.49
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol?
The IUPAC name of 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol (CID 59338842) is 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol.
What is the SMILES notation for 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol?
The canonical SMILES for 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol is CC(c1ccc(O)cc1)c1nnc2n1N=C(c1ccccc1)CS2.
What is the InChIKey of 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol?
The InChIKey is MMAZIOQIZLVVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12(13-7-9-15(23)10-8-13)17-19-20-18-22(17)21-16(11-24-18)14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3.
What are the key properties of 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol?
4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol has a molecular weight of 336.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)ethyl]phenol is sourced from PubChem (CID 59338842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).