2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol

C20H20N4O5S — CID 162665512

IUPAC2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)cc1O
InChIInChI=1S/C20H20N4O5S/c1-26-15-6-5-11(7-14(15)25)13-10-30-20-22-21-19(24(20)23-13)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,25H,10H2,1-4H3
InChIKeyURZAGFFGKJPKAD-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.04
Rot. Bonds6

About 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol

2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (PubChem CID 162665512) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
PubChem CID162665512
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)cc1O
InChIInChI=1S/C20H20N4O5S/c1-26-15-6-5-11(7-14(15)25)13-10-30-20-22-21-19(24(20)23-13)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,25H,10H2,1-4H3
InChIKeyURZAGFFGKJPKAD-UHFFFAOYSA-N
XLogP3.04
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The IUPAC name of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol (CID 162665512) is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The canonical SMILES for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is COc1ccc(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)cc1O.
What is the InChIKey of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
The InChIKey is URZAGFFGKJPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-26-15-6-5-11(7-14(15)25)13-10-30-20-22-21-19(24(20)23-13)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,25H,10H2,1-4H3.
What are the key properties of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol?
2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol has a molecular weight of 428.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol is sourced from PubChem (CID 162665512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).