2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

C19H17N5O3S — CID 71573874

IUPAC2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1
InChIInChI=1S/C19H17N5O3S/c1-26-14-4-3-5-15(27-2)18(14)13-9-21-24-19(23-13)20-10-17-22-12-8-11(25)6-7-16(12)28-17/h3-9,25H,10H2,1-2H3,(H,20,23,24)
InChIKeyFFBBWFPIVUJVCL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.48
Rot. Bonds6

About 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (PubChem CID 71573874) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
PubChem CID71573874
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1
InChIInChI=1S/C19H17N5O3S/c1-26-14-4-3-5-15(27-2)18(14)13-9-21-24-19(23-13)20-10-17-22-12-8-11(25)6-7-16(12)28-17/h3-9,25H,10H2,1-2H3,(H,20,23,24)
InChIKeyFFBBWFPIVUJVCL-UHFFFAOYSA-N
XLogP3.48
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The IUPAC name of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (CID 71573874) is 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1.
What is the InChIKey of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The InChIKey is FFBBWFPIVUJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-26-14-4-3-5-15(27-2)18(14)13-9-21-24-19(23-13)20-10-17-22-12-8-11(25)6-7-16(12)28-17/h3-9,25H,10H2,1-2H3,(H,20,23,24).
What are the key properties of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol has a molecular weight of 395.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 71573874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).