N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide

C24H15N7OS — CID 121036530

IUPACN-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C24H15N7OS/c32-24(16-6-7-20-21(12-16)33-14-26-20)27-18-5-1-3-15(11-18)19-8-9-22-28-29-23(31(22)30-19)17-4-2-10-25-13-17/h1-14H,(H,27,32)
InChIKeyMATOMTCGVIZBRH-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.72
Rot. Bonds4

About N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide

N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 121036530) has the molecular formula C24H15N7OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID121036530
Molecular FormulaC24H15N7OS
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC NameN-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C24H15N7OS/c32-24(16-6-7-20-21(12-16)33-14-26-20)27-18-5-1-3-15(11-18)19-8-9-22-28-29-23(31(22)30-19)17-4-2-10-25-13-17/h1-14H,(H,27,32)
InChIKeyMATOMTCGVIZBRH-UHFFFAOYSA-N
XLogP4.72
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 121036530) is N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc2ncsc2c1.
What is the InChIKey of N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MATOMTCGVIZBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N7OS/c32-24(16-6-7-20-21(12-16)33-14-26-20)27-18-5-1-3-15(11-18)19-8-9-22-28-29-23(31(22)30-19)17-4-2-10-25-13-17/h1-14H,(H,27,32).
What are the key properties of N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 121036530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).