5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C23H17ClN6OS — CID 44610042

IUPAC5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(-c5cccnc5)ccc4Cl)n3)nc2c1
InChIInChI=1S/C23H17ClN6OS/c1-31-16-5-7-21-19(10-16)28-22(32-21)13-26-23-29-20(12-27-30-23)17-9-14(4-6-18(17)24)15-3-2-8-25-11-15/h2-12H,13H2,1H3,(H,26,29,30)
InChIKeyGGUNAQBFZQGEKG-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.48
Rot. Bonds6

About 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 44610042) has the molecular formula C23H17ClN6OS and a molecular weight of 460.95 g/mol. Its IUPAC name is 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID44610042
Molecular FormulaC23H17ClN6OS
Molecular Weight460.95 g/mol
Exact Mass460.09
IUPAC Name5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(-c5cccnc5)ccc4Cl)n3)nc2c1
InChIInChI=1S/C23H17ClN6OS/c1-31-16-5-7-21-19(10-16)28-22(32-21)13-26-23-29-20(12-27-30-23)17-9-14(4-6-18(17)24)15-3-2-8-25-11-15/h2-12H,13H2,1H3,(H,26,29,30)
InChIKeyGGUNAQBFZQGEKG-UHFFFAOYSA-N
XLogP5.48
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
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-[[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]ethanol
CID 44609584
2-[[2-[[[5-(2,6-Dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 44609736
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-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68519140
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 44610042) is 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4cc(-c5cccnc5)ccc4Cl)n3)nc2c1.
What is the InChIKey of 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is GGUNAQBFZQGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6OS/c1-31-16-5-7-21-19(10-16)28-22(32-21)13-26-23-29-20(12-27-30-23)17-9-14(4-6-18(17)24)15-3-2-8-25-11-15/h2-12H,13H2,1H3,(H,26,29,30).
What are the key properties of 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 460.95 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 44610042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).