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

C20H19N5O2S — CID 68563127

IUPAC5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(C)ccc3s2)n1
InChIInChI=1S/C20H19N5O2S/c1-12-7-8-17-13(9-12)23-18(28-17)11-21-20-24-14(10-22-25-20)19-15(26-2)5-4-6-16(19)27-3/h4-10H,11H2,1-3H3,(H,21,24,25)
InChIKeyWCNAAPIOULSIMC-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.09
Rot. Bonds6

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

5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 68563127) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID68563127
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(C)ccc3s2)n1
InChIInChI=1S/C20H19N5O2S/c1-12-7-8-17-13(9-12)23-18(28-17)11-21-20-24-14(10-22-25-20)19-15(26-2)5-4-6-16(19)27-3/h4-10H,11H2,1-3H3,(H,21,24,25)
InChIKeyWCNAAPIOULSIMC-UHFFFAOYSA-N
XLogP4.09
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 68563127) is 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(C)ccc3s2)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is WCNAAPIOULSIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-7-8-17-13(9-12)23-18(28-17)11-21-20-24-14(10-22-25-20)19-15(26-2)5-4-6-16(19)27-3/h4-10H,11H2,1-3H3,(H,21,24,25).
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 393.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).