2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol

C19H15Cl2N5O2S — CID 44609584

IUPAC2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol
SMILESOCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H15Cl2N5O2S/c20-12-2-1-3-13(21)18(12)15-9-23-26-19(25-15)22-10-17-24-14-8-11(28-7-6-27)4-5-16(14)29-17/h1-5,8-9,27H,6-7,10H2,(H,22,25,26)
InChIKeyBJNBXXVGCQPKSA-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.44
Rot. Bonds7

About 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol (PubChem CID 44609584) has the molecular formula C19H15Cl2N5O2S and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol
PubChem CID44609584
Molecular FormulaC19H15Cl2N5O2S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol
SMILESOCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H15Cl2N5O2S/c20-12-2-1-3-13(21)18(12)15-9-23-26-19(25-15)22-10-17-24-14-8-11(28-7-6-27)4-5-16(14)29-17/h1-5,8-9,27H,6-7,10H2,(H,22,25,26)
InChIKeyBJNBXXVGCQPKSA-UHFFFAOYSA-N
XLogP4.44
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

{[2-({[5-(2,6-Dichlorophenyl)-1,2,4-Triazin-3-Yl]amino}methyl)-1,3-Benzothiazol-5-Yl]oxy}acetic Acid
CID 68610299
{[2-({[5-(2,6-Dimethoxyphenyl)-1,2,4-Triazin-3-Yl]amino}methyl)-1,3-Benzothiazol-5-Yl]oxy}acetic Acid
CID 70679459
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide
CID 71583372
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide
CID 44548474
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]acetamide
CID 44609736
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
5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68519140
2-[[[5-(2,6-Dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 68563128
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol?
The IUPAC name of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol (CID 44609584) is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol.
What is the SMILES notation for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol?
The canonical SMILES for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol is OCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.
What is the InChIKey of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol?
The InChIKey is BJNBXXVGCQPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2S/c20-12-2-1-3-13(21)18(12)15-9-23-26-19(25-15)22-10-17-24-14-8-11(28-7-6-27)4-5-16(14)29-17/h1-5,8-9,27H,6-7,10H2,(H,22,25,26).
What are the key properties of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol?
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol has a molecular weight of 448.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanol is sourced from PubChem (CID 44609584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).