5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C20H19N5O3S — CID 68563320

IUPAC5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(OC)cccc4OC)n3)nc2c1
InChIInChI=1S/C20H19N5O3S/c1-26-12-7-8-17-13(9-12)23-18(29-17)11-21-20-24-14(10-22-25-20)19-15(27-2)5-4-6-16(19)28-3/h4-10H,11H2,1-3H3,(H,21,24,25)
InChIKeySQABTMWKQNQXGY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.79
Rot. Bonds7

About 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 68563320) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID68563320
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(OC)cccc4OC)n3)nc2c1
InChIInChI=1S/C20H19N5O3S/c1-26-12-7-8-17-13(9-12)23-18(29-17)11-21-20-24-14(10-22-25-20)19-15(27-2)5-4-6-16(19)28-3/h4-10H,11H2,1-3H3,(H,21,24,25)
InChIKeySQABTMWKQNQXGY-UHFFFAOYSA-N
XLogP3.79
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 68563320) is 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4c(OC)cccc4OC)n3)nc2c1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is SQABTMWKQNQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-26-12-7-8-17-13(9-12)23-18(29-17)11-21-20-24-14(10-22-25-20)19-15(27-2)5-4-6-16(19)28-3/h4-10H,11H2,1-3H3,(H,21,24,25).
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 409.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68563320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).