5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C18H13BrClN5OS — CID 68564714

IUPAC5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(Br)ccc4Cl)n3)nc2c1
InChIInChI=1S/C18H13BrClN5OS/c1-26-11-3-5-16-14(7-11)23-17(27-16)9-21-18-24-15(8-22-25-18)12-6-10(19)2-4-13(12)20/h2-8H,9H2,1H3,(H,21,24,25)
InChIKeyLWFJNQNLPVYTDF-UHFFFAOYSA-N
MW462.76 g/mol
LogP5.18
Rot. Bonds5

About 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 68564714) has the molecular formula C18H13BrClN5OS and a molecular weight of 462.76 g/mol. Its IUPAC name is 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID68564714
Molecular FormulaC18H13BrClN5OS
Molecular Weight462.76 g/mol
Exact Mass460.97
IUPAC Name5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(Br)ccc4Cl)n3)nc2c1
InChIInChI=1S/C18H13BrClN5OS/c1-26-11-3-5-16-14(7-11)23-17(27-16)9-21-18-24-15(8-22-25-18)12-6-10(19)2-4-13(12)20/h2-8H,9H2,1H3,(H,21,24,25)
InChIKeyLWFJNQNLPVYTDF-UHFFFAOYSA-N
XLogP5.18
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 68564714) is 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4cc(Br)ccc4Cl)n3)nc2c1.
What is the InChIKey of 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is LWFJNQNLPVYTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5OS/c1-26-11-3-5-16-14(7-11)23-17(27-16)9-21-18-24-15(8-22-25-18)12-6-10(19)2-4-13(12)20/h2-8H,9H2,1H3,(H,21,24,25).
What are the key properties of 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 462.76 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-chlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68564714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).