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

C17H14N4O2S — CID 135750250

IUPAC2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)cc1
InChIInChI=1S/C17H14N4O2S/c1-23-12-8-6-11(7-9-12)14-10-24-17-19-18-16(21(17)20-14)13-4-2-3-5-15(13)22/h2-9,22H,10H2,1H3
InChIKeyNDMOFVWLRURZAX-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.02
Rot. Bonds3

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

2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol (PubChem CID 135750250) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
PubChem CID135750250
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)cc1
InChIInChI=1S/C17H14N4O2S/c1-23-12-8-6-11(7-9-12)14-10-24-17-19-18-16(21(17)20-14)13-4-2-3-5-15(13)22/h2-9,22H,10H2,1H3
InChIKeyNDMOFVWLRURZAX-UHFFFAOYSA-N
XLogP3.02
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The IUPAC name of 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol (CID 135750250) is 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol.
What is the SMILES notation for 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The canonical SMILES for 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol is COc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)cc1.
What is the InChIKey of 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The InChIKey is NDMOFVWLRURZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-23-12-8-6-11(7-9-12)14-10-24-17-19-18-16(21(17)20-14)13-4-2-3-5-15(13)22/h2-9,22H,10H2,1H3.
What are the key properties of 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol has a molecular weight of 338.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol is sourced from PubChem (CID 135750250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).