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

C18H16N4O3S — CID 135750251

IUPAC2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c(OC)c1
InChIInChI=1S/C18H16N4O3S/c1-24-11-7-8-12(16(9-11)25-2)14-10-26-18-20-19-17(22(18)21-14)13-5-3-4-6-15(13)23/h3-9,23H,10H2,1-2H3
InChIKeyLPEHKDQJGCYKSV-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.03
Rot. Bonds4

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

2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol (PubChem CID 135750251) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
PubChem CID135750251
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c(OC)c1
InChIInChI=1S/C18H16N4O3S/c1-24-11-7-8-12(16(9-11)25-2)14-10-26-18-20-19-17(22(18)21-14)13-5-3-4-6-15(13)23/h3-9,23H,10H2,1-2H3
InChIKeyLPEHKDQJGCYKSV-UHFFFAOYSA-N
XLogP3.03
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol (CID 135750251) is 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol.
What is the SMILES notation for 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The canonical SMILES for 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol is COc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c(OC)c1.
What is the InChIKey of 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
The InChIKey is LPEHKDQJGCYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-24-11-7-8-12(16(9-11)25-2)14-10-26-18-20-19-17(22(18)21-14)13-5-3-4-6-15(13)23/h3-9,23H,10H2,1-2H3.
What are the key properties of 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol?
2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol has a molecular weight of 368.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol is sourced from PubChem (CID 135750251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).