3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C11H9N5OS — CID 136627837

IUPAC3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccc(-c3n[nH]c(=O)[nH]3)s2)nn1
InChIInChI=1S/C11H9N5OS/c1-6-2-3-7(14-13-6)8-4-5-9(18-8)10-12-11(17)16-15-10/h2-5H,1H3,(H2,12,15,16,17)
InChIKeyOZWZVVBWHDNQSL-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.59
Rot. Bonds2

About 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136627837) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136627837
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccc(-c3n[nH]c(=O)[nH]3)s2)nn1
InChIInChI=1S/C11H9N5OS/c1-6-2-3-7(14-13-6)8-4-5-9(18-8)10-12-11(17)16-15-10/h2-5H,1H3,(H2,12,15,16,17)
InChIKeyOZWZVVBWHDNQSL-UHFFFAOYSA-N
XLogP1.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136627837) is 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(-c2ccc(-c3n[nH]c(=O)[nH]3)s2)nn1.
What is the InChIKey of 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OZWZVVBWHDNQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c1-6-2-3-7(14-13-6)8-4-5-9(18-8)10-12-11(17)16-15-10/h2-5H,1H3,(H2,12,15,16,17).
What are the key properties of 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 259.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136627837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).