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

C19H18N6O2S — CID 68565251

IUPAC2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1
InChIInChI=1S/C19H18N6O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-8-11(20)6-7-16(12)28-17/h3-9H,10,20H2,1-2H3,(H,21,24,25)
InChIKeyKYATUUMECZCKCI-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.36
Rot. Bonds6

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

2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine (PubChem CID 68565251) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine
PubChem CID68565251
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1
InChIInChI=1S/C19H18N6O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-8-11(20)6-7-16(12)28-17/h3-9H,10,20H2,1-2H3,(H,21,24,25)
InChIKeyKYATUUMECZCKCI-UHFFFAOYSA-N
XLogP3.36
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-amine?
The IUPAC name of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine (CID 68565251) is 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine is COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1.
What is the InChIKey of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine?
The InChIKey is KYATUUMECZCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-8-11(20)6-7-16(12)28-17/h3-9H,10,20H2,1-2H3,(H,21,24,25).
What are the key properties of 2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine?
2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine has a molecular weight of 394.46 g/mol, XLogP of 3.36, 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-amine is sourced from PubChem (CID 68565251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).