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

C20H20N6OS — CID 68519140

IUPAC5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(N)cc4C)n3)nc2c1
InChIInChI=1S/C20H20N6OS/c1-11-6-13(21)7-12(2)19(11)16-9-23-26-20(25-16)22-10-18-24-15-8-14(27-3)4-5-17(15)28-18/h4-9H,10,21H2,1-3H3,(H,22,25,26)
InChIKeyGBWGIUFWLYXEIN-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.97
Rot. Bonds5

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

5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 68519140) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID68519140
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(N)cc4C)n3)nc2c1
InChIInChI=1S/C20H20N6OS/c1-11-6-13(21)7-12(2)19(11)16-9-23-26-20(25-16)22-10-18-24-15-8-14(27-3)4-5-17(15)28-18/h4-9H,10,21H2,1-3H3,(H,22,25,26)
InChIKeyGBWGIUFWLYXEIN-UHFFFAOYSA-N
XLogP3.97
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N2-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564788
5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44609583
2-[[2-[[[5-(2,6-Dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol
CID 44609584
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine
CID 44609738
5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610040
5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610042
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine
CID 68522123
N-[[5-(2-aminoethoxy)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
CID 68563276
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68564372
5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68564714
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 68519140) is 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4c(C)cc(N)cc4C)n3)nc2c1.
What is the InChIKey of 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is GBWGIUFWLYXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-11-6-13(21)7-12(2)19(11)16-9-23-26-20(25-16)22-10-18-24-15-8-14(27-3)4-5-17(15)28-18/h4-9H,10,21H2,1-3H3,(H,22,25,26).
What are the key properties of 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 392.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68519140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).