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1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

C18H16N8OS — CID 121146043

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(c2ccc(-n3cncn3)nn2)CC1
InChIInChI=1S/C18H16N8OS/c27-18(17-21-13-3-1-2-4-14(13)28-17)25-9-7-24(8-10-25)15-5-6-16(23-22-15)26-12-19-11-20-26/h1-6,11-12H,7-10H2
InChIKeyXNTJFLJYSMNCMW-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.63
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 121146043) has the molecular formula C18H16N8OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID121146043
Molecular FormulaC18H16N8OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(c2ccc(-n3cncn3)nn2)CC1
InChIInChI=1S/C18H16N8OS/c27-18(17-21-13-3-1-2-4-14(13)28-17)25-9-7-24(8-10-25)15-5-6-16(23-22-15)26-12-19-11-20-26/h1-6,11-12H,7-10H2
InChIKeyXNTJFLJYSMNCMW-UHFFFAOYSA-N
XLogP1.63
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (CID 121146043) is 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCN(c2ccc(-n3cncn3)nn2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is XNTJFLJYSMNCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8OS/c27-18(17-21-13-3-1-2-4-14(13)28-17)25-9-7-24(8-10-25)15-5-6-16(23-22-15)26-12-19-11-20-26/h1-6,11-12H,7-10H2.
What are the key properties of 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 392.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121146043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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